cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C29H32FN9O — CID 129245722

IUPACcyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C29H32FN9O/c30-25-26(33-17-34-27(25)32-15-18-1-2-18)21-5-6-22-23(14-21)36-29(35-22)37-24-13-19(7-8-31-24)16-38-9-11-39(12-10-38)28(40)20-3-4-20/h5-8,13-14,17-18,20H,1-4,9-12,15-16H2,(H,32,33,34)(H2,31,35,36,37)
InChIKeyUJQHDXZLMHLCDI-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.17
Rot. Bonds9

About cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245722) has the molecular formula C29H32FN9O and a molecular weight of 541.64 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID129245722
Molecular FormulaC29H32FN9O
Molecular Weight541.64 g/mol
Exact Mass541.27
IUPAC Namecyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C29H32FN9O/c30-25-26(33-17-34-27(25)32-15-18-1-2-18)21-5-6-22-23(14-21)36-29(35-22)37-24-13-19(7-8-31-24)16-38-9-11-39(12-10-38)28(40)20-3-4-20/h5-8,13-14,17-18,20H,1-4,9-12,15-16H2,(H,32,33,34)(H2,31,35,36,37)
InChIKeyUJQHDXZLMHLCDI-UHFFFAOYSA-N
XLogP4.17
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245823
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 137479180
cyclopropyl-[4-[[2-[[6-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245394
cyclopropyl-[4-[[2-[[6-(2-methylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245607
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 158402087
cyclopropyl-[4-[[2-[[6-(6-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
3,3,3-trifluoro-1-[4-[[2-[[6-[5-fluoro-6-(propan-2-ylamino)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]propan-1-one
CID 129261900
cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245237
[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245350
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129261725
[(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
CID 129245621

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245722) is cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CC6)c5F)cc4[nH]3)c2)CC1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is UJQHDXZLMHLCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN9O/c30-25-26(33-17-34-27(25)32-15-18-1-2-18)21-5-6-22-23(14-21)36-29(35-22)37-24-13-19(7-8-31-24)16-38-9-11-39(12-10-38)28(40)20-3-4-20/h5-8,13-14,17-18,20H,1-4,9-12,15-16H2,(H,32,33,34)(H2,31,35,36,37).
What are the key properties of cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 541.64 g/mol, XLogP of 4.17, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).