[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate

C28H27N7O2 — CID 177370018

IUPAC[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIInChI=1S/C28H27N7O2/c1-29-28(36)37-20-12-14-22-24(17-20)35(25-15-16-30-27(34-25)31-19-8-3-2-4-9-19)26(33-22)23-13-11-18-7-5-6-10-21(18)32-23/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,29,36)(H,30,31,34)
InChIKeySQXMYIWEPWLHGP-UHFFFAOYSA-N
MW493.57 g/mol
LogP5.49
Rot. Bonds5

About [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate

[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate (PubChem CID 177370018) has the molecular formula C28H27N7O2 and a molecular weight of 493.57 g/mol. Its IUPAC name is [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate
PubChem CID177370018
Molecular FormulaC28H27N7O2
Molecular Weight493.57 g/mol
Exact Mass493.22
IUPAC Name[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate
SMILESCNC(=O)Oc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(NC4CCCCC4)n3)c2c1
InChIInChI=1S/C28H27N7O2/c1-29-28(36)37-20-12-14-22-24(17-20)35(25-15-16-30-27(34-25)31-19-8-3-2-4-9-19)26(33-22)23-13-11-18-7-5-6-10-21(18)32-23/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,29,36)(H,30,31,34)
InChIKeySQXMYIWEPWLHGP-UHFFFAOYSA-N
XLogP5.49
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.57
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate with MolForge

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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
tert-butyl (3S)-3-[[4-(6-methoxy-2-quinolin-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 146315074
4-(6-methyl-2-quinolin-2-ylbenzimidazol-1-yl)-N-(oxan-4-yl)pyrimidin-2-amine
CID 158666275
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
cyclopropyl-[(3S)-3-[[4-[2-(3,4-dichlorophenyl)-6-methoxybenzimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 142743003
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
4-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methoxybenzimidazol-1-yl]-N-[(3R)-piperidin-3-yl]pyrimidin-2-amine
CID 146961167
2-(1-benzofuran-5-yl)-1-[2-(cyclohexylamino)pyrimidin-4-yl]benzimidazol-5-ol
CID 137401094
2-[2-naphthalen-2-yl-3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]imidazol-4-yl]propanenitrile
CID 153397142
4-[2-(cyclopentylamino)quinazolin-6-yl]oxy-N-methylpyridine-2-carboxamide
CID 42642424
1-[2-(cyclohexylamino)pyrimidin-4-yl]-2-[4-fluoro-2-(trifluoromethyl)phenyl]benzimidazol-5-ol
CID 159404689

Frequently Asked Questions

What is the IUPAC name of [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate?
The IUPAC name of [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate (CID 177370018) is [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate.
What is the SMILES notation for [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate?
The canonical SMILES for [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate is CNC(=O)Oc1ccc2nc(-c3ccc4ccccc4n3)n(-c3ccnc(NC4CCCCC4)n3)c2c1.
What is the InChIKey of [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate?
The InChIKey is SQXMYIWEPWLHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O2/c1-29-28(36)37-20-12-14-22-24(17-20)35(25-15-16-30-27(34-25)31-19-8-3-2-4-9-19)26(33-22)23-13-11-18-7-5-6-10-21(18)32-23/h5-7,10-17,19H,2-4,8-9H2,1H3,(H,29,36)(H,30,31,34).
What are the key properties of [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate?
[3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate has a molecular weight of 493.57 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(cyclohexylamino)pyrimidin-4-yl]-2-quinolin-2-ylbenzimidazol-5-yl] N-methylcarbamate is sourced from PubChem (CID 177370018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).