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Molecule

5-[2,4-Bis[(3S)-3-Methyl-4-Morpholinyl]Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol

CAS: 1009298-09-2 · C25H31N5O4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
1009298-09-2
Molecular Formula
C25H31N5O4
Molecular Mass
465.55 g/mol

Identifiers

CAS Registry Number

1009298-09-2

SMILES

COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO

InChI Key

KVLFRAWTRWDEDF-IRXDYDNUSA-N

InChI

InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1

Names and Synonyms

  • 5-[2,4-Bis[(3S)-3-Methyl-4-Morpholinyl]Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol Systematic Name
  • Benzenemethanol, 5-[2,4-bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxy- Synonym
  • 5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol Synonym
  • [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[5,6-e]pyrimidin-7-yl]-2-methoxyphenyl]methanol Synonym
  • [5-[2,4-Bis((3S)-3-methylmorpholin-4-yl)pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol Synonym
  • AZD 8055 Synonym
  • CCG 168 Synonym
  • NVP-CCG 168 Synonym
  • [5-[2,4-Bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxyphenyl]methanol Synonym
  • AZD-8055 Synonym
  • AZD8055 Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 465.55 g/mol CAS Common Chemistry
465.55400000000026 g/mol RDKit
465.554 g/mol RDKit
Canonical SMILES OCC=1C=C(C=CC1OC)C2=NC=3N=C(N=C(C3C=C2)N4CCOCC4C)N5CCOCC5C CAS Common Chemistry
InChI InChI=1S/C25H31N5O4/c1-16-14-33-10-8-29(16)24-20-5-6-21(18-4-7-22(32-3)19(12-18)13-31)26-23(20)27-25(28-24)30-9-11-34-15-17(30)2/h4-7,12,16-17,31H,8-11,13-15H2,1-3H3/t16-,17-/m0/s1 CAS Common Chemistry
InChI Key InChIKey=KVLFRAWTRWDEDF-IRXDYDNUSA-N CAS Common Chemistry
Name 5-[2,4-Bis[(3S)-3-methyl-4-morpholinyl]pyrido[2,3-d]pyrimidin-7-yl]-2-methoxybenzenemethanol CAS Common Chemistry
Heavy Atom Count 34 RDKit
Hydrogen Bond Acceptors 9 RDKit
Hydrogen Bond Donors 1 RDKit
Rotatable Bonds 5 RDKit
Aromatic Ring Count 3 RDKit
Topological Polar Surface Area 93.07000000000001 Ų RDKit
93.07 Ų RDKit
91.02 Ų chempirical lib
LogP 2.6429000000000014 RDKit
2.6429 RDKit
Molar Refractivity 130.49780000000004 cm³/mol RDKit
Ring Count 5 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.48 RDKit
Exact Mass 465.23760447200004 g/mol RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...
10 ppm 9 8 7 6 5 4 3 2 1 0 ppm
Shift (ppm) Multiplicity Integration Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 465.55 g/mol. Edit any field — others recompute live.

Related

Related molecules

Other compounds with formula C25H31N5O4.

Rel-5-[2-[(2R,6S)-2,6-Dimethyl-4-Morpholinyl]-4-(4-Morpholinyl)Pyrido[2,3-D]Pyrimidin-7-Yl]-2-Methoxybenzenemethanol CAS 938440-64-3

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