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Molecule
N-[4-[[3-(2-Amino-4-Pyrimidinyl)-2-Pyridinyl]Oxy]Phenyl]-4-(4-Methyl-2-Thienyl)-1-Phthalazinamine
CAS: 945595-80-2 · C28H21N7OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 945595-80-2
- Molecular Formula
- C28H21N7OS
- Molecular Mass
- 503.59 g/mol
Identifiers
CAS Registry Number
945595-80-2
SMILES
Cc1csc(-c2nnc(Nc3ccc(Oc4ncccc4-c4cc[nH]c(=N)n4)cc3)c3ccccc23)c1
InChI Key
IVUGFMLRJOCGAS-UHFFFAOYSA-N
InChI
InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
Names and Synonyms
- N-[4-[[3-(2-Amino-4-Pyrimidinyl)-2-Pyridinyl]Oxy]Phenyl]-4-(4-Methyl-2-Thienyl)-1-Phthalazinamine Systematic Name
- 1-Phthalazinamine, N-[4-[[3-(2-amino-4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-4-(4-methyl-2-thienyl)- Synonym
- N-[4-[[3-(2-Amino-4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-4-(4-methyl-2-thienyl)-1-phthalazinamine Synonym
- AMG 900 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 503.59 g/mol | CAS Common Chemistry |
| 503.5910000000002 g/mol | RDKit | |
| 503.591 g/mol | RDKit | |
| Canonical SMILES | N1=NC(C=2SC=C(C2)C)=C3C=CC=CC3=C1NC4=CC=C(OC=5N=CC=CC5C6=NC(=NC=C6)N)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33) | CAS Common Chemistry |
| InChI Key | InChIKey=IVUGFMLRJOCGAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-[[3-(2-Amino-4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-4-(4-methyl-2-thienyl)-1-phthalazinamine | CAS Common Chemistry |
| Heavy Atom Count | 37 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 6 | RDKit |
| Topological Polar Surface Area | 112.46 Ų | RDKit |
| LogP | 6.467190000000005 | RDKit |
| 6.4672 | RDKit | |
| Molar Refractivity | 145.06009999999984 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0357 | RDKit |
| Exact Mass | 503.1528292920001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | 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 = 503.59 g/mol. Edit any field — others recompute live.
