[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

C27H29ClN8O — CID 129261676

IUPAC[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)C6CC6)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C27H29ClN8O/c1-16-13-22(31-15-30-16)20-5-6-21-25(24(20)28)34-27(32-21)33-23-14-19(7-8-29-23)17(2)35-9-11-36(12-10-35)26(37)18-3-4-18/h5-8,13-15,17-18H,3-4,9-12H2,1-2H3,(H2,29,32,33,34)
InChIKeyZBWNCROFCGVEBS-UHFFFAOYSA-N
MW517.04 g/mol
LogP4.74
Rot. Bonds6

About [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone

[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129261676) has the molecular formula C27H29ClN8O and a molecular weight of 517.04 g/mol. Its IUPAC name is [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID129261676
Molecular FormulaC27H29ClN8O
Molecular Weight517.04 g/mol
Exact Mass516.22
IUPAC Name[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)C6CC6)CC5)ccn4)nc3c2Cl)ncn1
InChIInChI=1S/C27H29ClN8O/c1-16-13-22(31-15-30-16)20-5-6-21-25(24(20)28)34-27(32-21)33-23-14-19(7-8-29-23)17(2)35-9-11-36(12-10-35)26(37)18-3-4-18/h5-8,13-15,17-18H,3-4,9-12H2,1-2H3,(H2,29,32,33,34)
InChIKeyZBWNCROFCGVEBS-UHFFFAOYSA-N
XLogP4.74
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.04
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

N-[2-(2,6-dichlorophenyl)-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 67387753
Bay-985
CID 145925685
3,3,3-trifluoro-1-[4-[[2-[[6-(2-methyl-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129245623
1-[4-[[2-[[6-[2-(dimethylamino)pyridin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 137479140
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-phenylacetamide
CID 46868352
2-(4-(6-Chloro-2-(4-(dimethylamino)phenyl)-3H-imidazo[4,5-b]pyridin-7-yl)piperazin-1-yl)-N-(3-chlorophenyl)acetamide
CID 46868504
(R)-1-(4-(5H-pyrrolo[3,2-d]pyrimidin-4-yl)piperazin-1-yl)-2-amino-3-(4-chlorophenyl)propan-1-one
CID 52944982
N-[4-[3-(5-chloro-2-pyridinyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]-2-pyridinyl]acetamide
CID 121412004
1-[4-[[2-[[6-[6-(dimethylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 129245363
3,3,3-trifluoro-1-[4-[(1R)-1-[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]propan-1-one
CID 129246093
3,3,3-trifluoro-1-[4-[[2-[[6-[6-(methylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 129261617
3,3,3-trifluoro-1-[4-[[2-[[6-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]pyridin-4-yl]methyl]piperazin-1-yl]propan-1-one
CID 129261641

Frequently Asked Questions

What is the IUPAC name of [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone (CID 129261676) is [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is Cc1cc(-c2ccc3[nH]c(Nc4cc(C(C)N5CCN(C(=O)C6CC6)CC5)ccn4)nc3c2Cl)ncn1.
What is the InChIKey of [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is ZBWNCROFCGVEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O/c1-16-13-22(31-15-30-16)20-5-6-21-25(24(20)28)34-27(32-21)33-23-14-19(7-8-29-23)17(2)35-9-11-36(12-10-35)26(37)18-3-4-18/h5-8,13-15,17-18H,3-4,9-12H2,1-2H3,(H2,29,32,33,34).
What are the key properties of [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 517.04 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[2-[[4-chloro-5-(6-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]ethyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129261676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).