2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide

C32H39N7O — CID 156597587

IUPAC2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide
SMILESCc1cc(N2CCN(CC(=O)Nc3ccc4c(ccn4Cc4ccccc4)c3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C32H39N7O/c1-25-21-30(35-32(33-25)38-14-7-2-3-8-15-38)37-19-17-36(18-20-37)24-31(40)34-28-11-12-29-27(22-28)13-16-39(29)23-26-9-5-4-6-10-26/h4-6,9-13,16,21-22H,2-3,7-8,14-15,17-20,23-24H2,1H3,(H,34,40)
InChIKeyHNVUSFWDXQENHT-UHFFFAOYSA-N
MW537.71 g/mol
LogP4.93
Rot. Bonds7

About 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide

2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide (PubChem CID 156597587) has the molecular formula C32H39N7O and a molecular weight of 537.71 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide
PubChem CID156597587
Molecular FormulaC32H39N7O
Molecular Weight537.71 g/mol
Exact Mass537.32
IUPAC Name2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide
SMILESCc1cc(N2CCN(CC(=O)Nc3ccc4c(ccn4Cc4ccccc4)c3)CC2)nc(N2CCCCCC2)n1
InChIInChI=1S/C32H39N7O/c1-25-21-30(35-32(33-25)38-14-7-2-3-8-15-38)37-19-17-36(18-20-37)24-31(40)34-28-11-12-29-27(22-28)13-16-39(29)23-26-9-5-4-6-10-26/h4-6,9-13,16,21-22H,2-3,7-8,14-15,17-20,23-24H2,1H3,(H,34,40)
InChIKeyHNVUSFWDXQENHT-UHFFFAOYSA-N
XLogP4.93
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide with MolForge

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Related Compounds

1-[2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4-yl]azepane
CID 112922137
benzyl N-[2-[4-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]-2-oxoethyl]carbamate
CID 122339805
1-[4-methyl-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112922182
4-methyl-6-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylpyrimidine
CID 112910193
2-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-N-(3-phenoxyphenyl)acetamide
CID 55432259
N-(2-chlorophenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 50947814
2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-4-methyl-6-pyrrolidin-1-ylpyrimidine
CID 146074504
N-(3-methoxyphenyl)-4-(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)piperazine-1-carboxamide
CID 22585362
N-(3-chloro-4-methoxyphenyl)-2-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]acetamide
CID 86868286
2-[[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]amino]naphthalene-1-sulfonic acid
CID 54157607
2-indol-1-yl-N-[4-[(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 122288135
1-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide?
The IUPAC name of 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide (CID 156597587) is 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide is Cc1cc(N2CCN(CC(=O)Nc3ccc4c(ccn4Cc4ccccc4)c3)CC2)nc(N2CCCCCC2)n1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide?
The InChIKey is HNVUSFWDXQENHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O/c1-25-21-30(35-32(33-25)38-14-7-2-3-8-15-38)37-19-17-36(18-20-37)24-31(40)34-28-11-12-29-27(22-28)13-16-39(29)23-26-9-5-4-6-10-26/h4-6,9-13,16,21-22H,2-3,7-8,14-15,17-20,23-24H2,1H3,(H,34,40).
What are the key properties of 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide?
2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide has a molecular weight of 537.71 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-N-(1-benzylindol-5-yl)acetamide is sourced from PubChem (CID 156597587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).