[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

C30H34FN9O — CID 129245823

IUPAC[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CCC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H34FN9O/c31-26-27(34-18-35-28(26)33-16-19-2-1-3-19)22-6-7-23-24(15-22)37-30(36-23)38-25-14-20(8-9-32-25)17-39-10-12-40(13-11-39)29(41)21-4-5-21/h6-9,14-15,18-19,21H,1-5,10-13,16-17H2,(H,33,34,35)(H2,32,36,37,38)
InChIKeyKCHQEELMQVPLBS-UHFFFAOYSA-N
MW555.66 g/mol
LogP4.56
Rot. Bonds9

About [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone

[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 129245823) has the molecular formula C30H34FN9O and a molecular weight of 555.66 g/mol. Its IUPAC name is [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID129245823
Molecular FormulaC30H34FN9O
Molecular Weight555.66 g/mol
Exact Mass555.29
IUPAC Name[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CCC6)c5F)cc4[nH]3)c2)CC1
InChIInChI=1S/C30H34FN9O/c31-26-27(34-18-35-28(26)33-16-19-2-1-3-19)22-6-7-23-24(15-22)37-30(36-23)38-25-14-20(8-9-32-25)17-39-10-12-40(13-11-39)29(41)21-4-5-21/h6-9,14-15,18-19,21H,1-5,10-13,16-17H2,(H,33,34,35)(H2,32,36,37,38)
InChIKeyKCHQEELMQVPLBS-UHFFFAOYSA-N
XLogP4.56
TPSA114.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.66
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245722
tert-butyl 4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 137479180
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-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129261725
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-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245236
cyclobutyl-[4-[[2-[[6-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245348
cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245237
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-methoxypyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 158402087

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (CID 129245823) is [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(Cc2ccnc(Nc3nc4ccc(-c5ncnc(NCC6CCC6)c5F)cc4[nH]3)c2)CC1.
What is the InChIKey of [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is KCHQEELMQVPLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN9O/c31-26-27(34-18-35-28(26)33-16-19-2-1-3-19)22-6-7-23-24(15-22)37-30(36-23)38-25-14-20(8-9-32-25)17-39-10-12-40(13-11-39)29(41)21-4-5-21/h6-9,14-15,18-19,21H,1-5,10-13,16-17H2,(H,33,34,35)(H2,32,36,37,38).
What are the key properties of [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 555.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 129245823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).