1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one

C24H40N6O — CID 66903088

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

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66903088) has the molecular formula C24H40N6O and a molecular weight of 428.63 g/mol. Its IUPAC name is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 66903088
• Molecular Formula: C24H40N6O
• Molecular Weight: 428.63 g/mol
• Exact Mass: 428.33
• IUPAC Name: 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
• InChI: InChI=1S/C24H40N6O/c1-19(2)17-23(31)29-15-9-21(10-16-29)30-14-8-20(18-30)26-24-25-11-7-22(27-24)28-12-5-3-4-6-13-28/h7,11,19-21H,3-6,8-10,12-18H2,1-2H3,(H,25,26,27)
• InChIKey: PKPBWKIMZYKQGG-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.63
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66903088) is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

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

The canonical SMILES for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(N2CCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.

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

The InChIKey is PKPBWKIMZYKQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N6O/c1-19(2)17-23(31)29-15-9-21(10-16-29)30-14-8-20(18-30)26-24-25-11-7-22(27-24)28-12-5-3-4-6-13-28/h7,11,19-21H,3-6,8-10,12-18H2,1-2H3,(H,25,26,27).

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

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 428.63 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66903088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).