N-Methyl-N-[(3R,4R)-4-Methyl-3-Piperidinyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine

CAS: 477600-74-1 | C13H19N5

Loading 3D structure...

CAS Registry Number: 477600-74-1

Molecular Formula: C13H19N5

Molecular Mass: 245.33 g/mol

N-Methyl-N-[(3R,4R)-4-Methyl-3-Piperidinyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine

7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-

1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-

N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

(3R,4R)-Methyl{(4-methylpiperidin-3-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)}amine

C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12

InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1

NMR, IR, and Mass spectral data

1H NMR

13C NMR

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 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.

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	245.33 g/mol	CAS Common Chemistry
	245.16404560799998 g/mol	RDKit
Canonical SMILES	N=1C=NC(=C2C=CNC12)N(C)C3CNCCC3C	CAS Common Chemistry
InChI	InChI=1S/C13H19N5/c1-9-3-5-14-7-11(9)18(2)13-10-4-6-15-12(10)16-8-17-13/h4,6,8-9,11,14H,3,5,7H2,1-2H3,(H,15,16,17)/t9-,11+/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=XRIARWQZLGCQDM-KOLCDFICSA-N	CAS Common Chemistry
Name	N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine	CAS Common Chemistry
Heavy Atom Count	18	RDKit
Hydrogen Bond Acceptors	4	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	2	RDKit
Aromatic Ring Count	2	RDKit
Topological Polar Surface Area	56.839999999999996 Å²	RDKit
LogP	1.3920999999999994	RDKit
Molar Refractivity	72.73040000000003	RDKit