[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone

C27H38N6O — CID 66903151

About [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 66903151) has the molecular formula C27H38N6O and a molecular weight of 462.64 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
• PubChem CID: 66903151
• Molecular Formula: C27H38N6O
• Molecular Weight: 462.64 g/mol
• Exact Mass: 462.31
• IUPAC Name: [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone
• SMILES: Cc1ccc(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1
• InChI: InChI=1S/C27H38N6O/c1-21-8-10-22(11-9-21)26(34)33-17-6-7-24(20-33)32-18-13-23(19-32)29-27-28-14-12-25(30-27)31-15-4-2-3-5-16-31/h8-12,14,23-24H,2-7,13,15-20H2,1H3,(H,28,29,30)
• InChIKey: QEHPRGSDPFFZGW-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.64
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?

The IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 66903151) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone.

What is the SMILES notation for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?

The canonical SMILES for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)cc1.

What is the InChIKey of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?

The InChIKey is QEHPRGSDPFFZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O/c1-21-8-10-22(11-9-21)26(34)33-17-6-7-24(20-33)32-18-13-23(19-32)29-27-28-14-12-25(30-27)31-15-4-2-3-5-16-31/h8-12,14,23-24H,2-7,13,15-20H2,1H3,(H,28,29,30).

What are the key properties of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone?

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 462.64 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 66903151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).