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Molecule
N-Methyl-N-[(3R,4R)-4-Methyl-3-Piperidinyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 477600-74-1 · C13H19N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477600-74-1
- Molecular Formula
- C13H19N5
- Molecular Mass
- 245.33 g/mol
Identifiers
CAS Registry Number
477600-74-1
SMILES
C[C@@H]1CCNC[C@@H]1N(C)c1ncnc2[nH]ccc12
InChI Key
XRIARWQZLGCQDM-KOLCDFICSA-N
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
Names and Synonyms
- N-Methyl-N-[(3R,4R)-4-Methyl-3-Piperidinyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine Synonym
- 7H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]- Synonym
- N-Methyl-N-[(3R,4R)-4-methyl-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
- (3R,4R)-Methyl{(4-methylpiperidin-3-yl)(7H-pyrrolo[2,3-d]pyrimidin-4-yl)}amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 245.33 g/mol | CAS Common Chemistry |
| 246.338 g/mol | chempirical lib | |
| 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 Ų | RDKit |
| 56.84 Ų | RDKit | |
| 51.76 Ų | chempirical lib | |
| LogP | 1.3920999999999994 | RDKit |
| 1.3921 | RDKit | |
| Molar Refractivity | 72.73040000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| Exact Mass | 245.16404560799998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 245.33 g/mol. Edit any field — others recompute live.
