cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

C27H30N8O — CID 129245237

IUPACcyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)nc(C)n1
InChIInChI=1S/C27H30N8O/c1-17-13-23(30-18(2)29-17)21-5-6-22-24(15-21)32-27(31-22)33-25-14-19(7-8-28-25)16-34-9-11-35(12-10-34)26(36)20-3-4-20/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H2,28,31,32,33)
InChIKeySVCDIKHYIIMXFS-UHFFFAOYSA-N
MW482.59 g/mol
LogP3.83
Rot. Bonds6

About cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone

cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (PubChem CID 129245237) has the molecular formula C27H30N8O and a molecular weight of 482.59 g/mol. Its IUPAC name is cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
PubChem CID129245237
Molecular FormulaC27H30N8O
Molecular Weight482.59 g/mol
Exact Mass482.25
IUPAC Namecyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
SMILESCc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)nc(C)n1
InChIInChI=1S/C27H30N8O/c1-17-13-23(30-18(2)29-17)21-5-6-22-24(15-21)32-27(31-22)33-25-14-19(7-8-28-25)16-34-9-11-35(12-10-34)26(36)20-3-4-20/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H2,28,31,32,33)
InChIKeySVCDIKHYIIMXFS-UHFFFAOYSA-N
XLogP3.83
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-(6-propan-2-ylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245500
cyclopropyl-[4-[[2-[[6-[6-(methoxymethyl)pyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245394
cyclobutyl-[4-[[2-[[6-(2-ethoxypyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245236
[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-(3-methoxy-4-pyridinyl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245229
[4-[[2-[[6-(6-chloro-3-methoxypyridazin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245350
cyclopropyl-[4-[[2-[[6-[6-(cyclopropylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone
CID 129245722
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
[4-[[2-[[6-[6-(cyclobutylmethylamino)-5-fluoropyrimidin-4-yl]-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
CID 129245823
6-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(piperazin-1-ylmethyl)-2-pyridinyl]-1H-benzimidazol-2-amine
CID 129261284
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

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone (CID 129245237) is cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is Cc1cc(-c2ccc3nc(Nc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)nc(C)n1.
What is the InChIKey of cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
The InChIKey is SVCDIKHYIIMXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O/c1-17-13-23(30-18(2)29-17)21-5-6-22-24(15-21)32-27(31-22)33-25-14-19(7-8-28-25)16-34-9-11-35(12-10-34)26(36)20-3-4-20/h5-8,13-15,20H,3-4,9-12,16H2,1-2H3,(H2,28,31,32,33).
What are the key properties of cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone?
cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[4-[[2-[[6-(2,6-dimethylpyrimidin-4-yl)-1H-benzimidazol-2-yl]amino]-4-pyridinyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 129245237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).