cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C28H32N8O2 — CID 129245236

IUPACcyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCCOc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CCC6)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C28H32N8O2/c1-2-38-28-30-11-9-22(33-28)21-6-7-23-24(17-21)32-27(31-23)34-25-16-19(8-10-29-25)18-35-12-14-36(15-13-35)26(37)20-4-3-5-20/h6-11,16-17,20H,2-5,12-15,18H2,1H3,(H2,29,31,32,34)
InChIKeyONLLNFCNWQMMCQ-UHFFFAOYSA-N
MW512.62 g/mol
LogP4.00
Rot. Bonds8

About cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245236) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID129245236
Molecular FormulaC28H32N8O2
Molecular Weight512.62 g/mol
Exact Mass512.26
IUPAC Namecyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCCOc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CCC6)CC5)ccn4)[nH]c3c2)n1
InChIInChI=1S/C28H32N8O2/c1-2-38-28-30-11-9-22(33-28)21-6-7-23-24(17-21)32-27(31-23)34-25-16-19(8-10-29-25)18-35-12-14-36(15-13-35)26(37)20-4-3-5-20/h6-11,16-17,20H,2-5,12-15,18H2,1H3,(H2,29,31,32,34)
InChIKeyONLLNFCNWQMMCQ-UHFFFAOYSA-N
XLogP4.00
TPSA112.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.62
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

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-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245237
[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-(6-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
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-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245823
[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245350
tert-butyl 4-[[2-[[6-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245243
2-cyclopropyl-1-[4-[[2-[[6-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]ethanone
CID 129261710
[(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 cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245236) is cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is CCOc1nccc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CCC6)CC5)ccn4)[nH]c3c2)n1.
What is the InChIKey of cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is ONLLNFCNWQMMCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-2-38-28-30-11-9-22(33-28)21-6-7-23-24(17-21)32-27(31-23)34-25-16-19(8-10-29-25)18-35-12-14-36(15-13-35)26(37)20-4-3-5-20/h6-11,16-17,20H,2-5,12-15,18H2,1H3,(H2,29,31,32,34).
What are the key properties of cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 512.62 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).