N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)urea

C₂₁H₂₂N₆OCAS 1095173-27-5374.45 g/mol

Open in Covalent MOL file

Nitrile Tertiary amine Urea

Properties

Molecular formula: C₂₁H₂₂N₆O
Molar mass: 374.45 g/mol
Exact mass: 374.1855 Da
logP: 3.39Crippen estimate
Polar surface area: 96.8 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 3
Stereocentres: R, Rin SMILES atom order

Hazards

Danger

H360 May damage fertility or the unborn child25% of notifiers
H361 Suspected of damaging fertility or the unborn child75% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P280, P318, P319, P405, P501

Identifiers

CAS number

1095173-27-5

SMILES

CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

3 names

Urea, N-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)-
PF 04449913
Glasdegib

Work with N-[(2R,4R)-2-(1H-Benzimidazol-2-yl)-1-methyl-4-piperidinyl]-N′-(4-cyanophenyl)urea

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

2-(4-Piperidinyl)-1H-benzimidazole38385-95-435 % similar N-(4-Cyanophenyl)acetamide35704-19-933 % similar 2-Isopropylbenzimidazole5851-43-432 % similar At9283896466-04-931 % similar α-Methyl-1H-benzimidazole-2-methanol19018-24-730 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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