[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

C29H42N6O — CID 66903711

About [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 66903711) has the molecular formula C29H42N6O and a molecular weight of 490.70 g/mol. Its IUPAC name is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 66903711
• Molecular Formula: C29H42N6O
• Molecular Weight: 490.70 g/mol
• Exact Mass: 490.34
• IUPAC Name: [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: Cc1cc(C)c(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)c(C)c1
• InChI: InChI=1S/C29H42N6O/c1-21-17-22(2)27(23(3)18-21)28(36)35-15-8-9-25(20-35)34-16-11-24(19-34)31-29-30-12-10-26(32-29)33-13-6-4-5-7-14-33/h10,12,17-18,24-25H,4-9,11,13-16,19-20H2,1-3H3,(H,30,31,32)
• InChIKey: TYWQAQSLXALLGD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.70
LogP ≤ 5	4.57
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]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone (CID 66903711) is [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone is Cc1cc(C)c(C(=O)N2CCCC(N3CCC(Nc4nccc(N5CCCCCC5)n4)C3)C2)c(C)c1.

What is the InChIKey of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is TYWQAQSLXALLGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N6O/c1-21-17-22(2)27(23(3)18-21)28(36)35-15-8-9-25(20-35)34-16-11-24(19-34)31-29-30-12-10-26(32-29)33-13-6-4-5-7-14-33/h10,12,17-18,24-25H,4-9,11,13-16,19-20H2,1-3H3,(H,30,31,32).

What are the key properties of [3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone?

[3-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 490.70 g/mol, XLogP of 4.57, 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]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 66903711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).