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

C31H36N8O — CID 161254189

IUPAC[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCN(c1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1)C1CCC1
InChIInChI=1S/C31H36N8O/c1-37(25-3-2-4-25)30-18-27(33-20-34-30)23-7-8-26-28(16-23)36-29(35-26)17-24-15-21(9-10-32-24)19-38-11-13-39(14-12-38)31(40)22-5-6-22/h7-10,15-16,18,20,22,25H,2-6,11-14,17,19H2,1H3,(H,35,36)
InChIKeyVBRGGGLTSIWLHU-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.05
Rot. Bonds8

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

[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 161254189) has the molecular formula C31H36N8O and a molecular weight of 536.68 g/mol. Its IUPAC name is [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID161254189
Molecular FormulaC31H36N8O
Molecular Weight536.68 g/mol
Exact Mass536.30
IUPAC Name[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone
SMILESCN(c1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1)C1CCC1
InChIInChI=1S/C31H36N8O/c1-37(25-3-2-4-25)30-18-27(33-20-34-30)23-7-8-26-28(16-23)36-29(35-26)17-24-15-21(9-10-32-24)19-38-11-13-39(14-12-38)31(40)22-5-6-22/h7-10,15-16,18,20,22,25H,2-6,11-14,17,19H2,1H3,(H,35,36)
InChIKeyVBRGGGLTSIWLHU-UHFFFAOYSA-N
XLogP4.05
TPSA94.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone (CID 161254189) is [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is CN(c1cc(-c2ccc3nc(Cc4cc(CN5CCN(C(=O)C6CC6)CC5)ccn4)[nH]c3c2)ncn1)C1CCC1.
What is the InChIKey of [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is VBRGGGLTSIWLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O/c1-37(25-3-2-4-25)30-18-27(33-20-34-30)23-7-8-26-28(16-23)36-29(35-26)17-24-15-21(9-10-32-24)19-38-11-13-39(14-12-38)31(40)22-5-6-22/h7-10,15-16,18,20,22,25H,2-6,11-14,17,19H2,1H3,(H,35,36).
What are the key properties of [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone?
[4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 536.68 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[6-[6-[cyclobutyl(methyl)amino]pyrimidin-4-yl]-1H-benzimidazol-2-yl]methyl]-4-pyridinyl]methyl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 161254189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).