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Molecule
N-[(2R,4R)-2-(1H-Benzimidazol-2-Yl)-1-Methyl-4-Piperidinyl]-N′-(4-Cyanophenyl)Urea
CAS: 1095173-27-5 · C21H22N6O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1095173-27-5
- Molecular Formula
- C21H22N6O
- Molecular Mass
- 374.45 g/mol
Identifiers
CAS Registry Number
1095173-27-5
SMILES
CN1CC[C@@H](N=C(O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1
InChI Key
SFNSLLSYNZWZQG-VQIMIIECSA-N
InChI
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1
Names and Synonyms
- N-[(2R,4R)-2-(1H-Benzimidazol-2-Yl)-1-Methyl-4-Piperidinyl]-N′-(4-Cyanophenyl)Urea Synonym
- Urea, N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)- Synonym
- N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)urea Synonym
- PF 04449913 Synonym
- Glasdegib Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 374.45 g/mol | CAS Common Chemistry |
| 374.4480000000001 g/mol | RDKit | |
| 374.448 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)NC(=O)NC2CCN(C)C(C3=NC=4C=CC=CC4N3)C2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SFNSLLSYNZWZQG-VQIMIIECSA-N | CAS Common Chemistry |
| Name | N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)urea | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 100.33000000000001 Ų | RDKit |
| 100.33 Ų | RDKit | |
| LogP | 3.5959800000000017 | RDKit |
| 3.596 | RDKit | |
| Molar Refractivity | 109.33020000000003 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 374.185509324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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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 = 374.45 g/mol. Edit any field — others recompute live.
