cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

C27H26Cl2N6O2 — CID 142743003

IUPACcyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIInChI=1S/C27H26Cl2N6O2/c1-37-19-7-9-22-23(14-19)35(25(32-22)17-6-8-20(28)21(29)13-17)24-10-11-30-27(33-24)31-18-3-2-12-34(15-18)26(36)16-4-5-16/h6-11,13-14,16,18H,2-5,12,15H2,1H3,(H,30,31,33)/t18-/m0/s1
InChIKeyVSEKKTUXNWCVLQ-SFHVURJKSA-N
MW537.45 g/mol
LogP5.61
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (PubChem CID 142743003) has the molecular formula C27H26Cl2N6O2 and a molecular weight of 537.45 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
PubChem CID142743003
Molecular FormulaC27H26Cl2N6O2
Molecular Weight537.45 g/mol
Exact Mass536.15
IUPAC Namecyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
SMILESCOc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1
InChIInChI=1S/C27H26Cl2N6O2/c1-37-19-7-9-22-23(14-19)35(25(32-22)17-6-8-20(28)21(29)13-17)24-10-11-30-27(33-24)31-18-3-2-12-34(15-18)26(36)16-4-5-16/h6-11,13-14,16,18H,2-5,12,15H2,1H3,(H,30,31,33)/t18-/m0/s1
InChIKeyVSEKKTUXNWCVLQ-SFHVURJKSA-N
XLogP5.61
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.45
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

cyclopropyl-[(3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142742967
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
cyclopropanecarbonyl chloride;cyclopropyl-[(3S)-3-[[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone;4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 158207064
[3-[[4-[2-(1-benzofuran-5-yl)-5,6-dimethoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 146315070
(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
CID 146310169
methyl 2-[1-[2-[[(3S)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-5-(3,4-dichlorophenyl)pyrazol-3-yl]acetate
CID 156900489
tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315074
3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
CID 170160371
2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
CID 146310030
[(3S)-3-[[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 150954033
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-piperidin-3-ylpyrimidin-2-amine
CID 146315060
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 142742991

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone (CID 142743003) is cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is COc1ccc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@H]4CCCN(C(=O)C5CC5)C4)n3)c2c1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
The InChIKey is VSEKKTUXNWCVLQ-SFHVURJKSA-N. The full InChI is InChI=1S/C27H26Cl2N6O2/c1-37-19-7-9-22-23(14-19)35(25(32-22)17-6-8-20(28)21(29)13-17)24-10-11-30-27(33-24)31-18-3-2-12-34(15-18)26(36)16-4-5-16/h6-11,13-14,16,18H,2-5,12,15H2,1H3,(H,30,31,33)/t18-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone has a molecular weight of 537.45 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 142743003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).