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Molecule
N-Methyl-N-[(3R,4R)-4-Methyl-1-(Phenylmethyl)-3-Piperidinyl]-7H-Pyrrolo[2,3-D]Pyrimidin-4-Amine
CAS: 477600-73-0 · C20H25N5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 477600-73-0
- Molecular Formula
- C20H25N5
- Molecular Mass
- 335.46 g/mol
Identifiers
CAS Registry Number
477600-73-0
SMILES
C[C@@H]1CCN(Cc2ccccc2)C[C@@H]1N(C)c1ncnc2[nH]ccc12
InChI Key
UMWNXPTXDOVDFE-QAPCUYQASA-N
InChI
InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1
Names and Synonyms
- N-Methyl-N-[(3R,4R)-4-Methyl-1-(Phenylmethyl)-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-1-(phenylmethyl)-3-piperidinyl]- Synonym
- 1H-Pyrrolo[2,3-d]pyrimidin-4-amine, N-methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]- Synonym
- N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 335.46 g/mol | CAS Common Chemistry |
| 335.45500000000004 g/mol | RDKit | |
| 335.455 g/mol | RDKit | |
| 336.463 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=NC(=C2C=CNC12)N(C)C3CN(CC=4C=CC=CC4)CCC3C | CAS Common Chemistry |
| InChI | InChI=1S/C20H25N5/c1-15-9-11-25(12-16-6-4-3-5-7-16)13-18(15)24(2)20-17-8-10-21-19(17)22-14-23-20/h3-8,10,14-15,18H,9,11-13H2,1-2H3,(H,21,22,23)/t15-,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=UMWNXPTXDOVDFE-QAPCUYQASA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | N-Methyl-N-[(3R,4R)-4-methyl-1-(phenylmethyl)-3-piperidinyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 48.050000000000004 Ų | RDKit |
| 48.05 Ų | RDKit | |
| LogP | 3.3047000000000013 | RDKit |
| 3.3047 | RDKit | |
| 3.07 | chempirical lib | |
| Molar Refractivity | 101.57970000000005 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 335.21099580000003 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 |
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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 = 335.46 g/mol. Edit any field — others recompute live.
