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

C26H44N6O — CID 66904690

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

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 66904690) has the molecular formula C26H44N6O and a molecular weight of 456.68 g/mol. Its IUPAC name is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• PubChem CID: 66904690
• Molecular Formula: C26H44N6O
• Molecular Weight: 456.68 g/mol
• Exact Mass: 456.36
• IUPAC Name: 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one
• SMILES: CC(C)CC(=O)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1
• InChI: InChI=1S/C26H44N6O/c1-21(2)19-25(33)31-17-11-23(12-18-31)32-16-8-5-9-22(20-32)28-26-27-13-10-24(29-26)30-14-6-3-4-7-15-30/h10,13,21-23H,3-9,11-12,14-20H2,1-2H3,(H,27,28,29)
• InChIKey: AGPIXTKYWRGSBZ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 64.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.68
LogP ≤ 5	4.16
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]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

The IUPAC name of 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one (CID 66904690) is 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-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]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one?

The canonical SMILES for 1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCC(N2CCCCC(Nc3nccc(N4CCCCCC4)n3)C2)CC1.

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

The InChIKey is AGPIXTKYWRGSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N6O/c1-21(2)19-25(33)31-17-11-23(12-18-31)32-16-8-5-9-22(20-32)28-26-27-13-10-24(29-26)30-14-6-3-4-7-15-30/h10,13,21-23H,3-9,11-12,14-20H2,1-2H3,(H,27,28,29).

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

1-[4-[3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 456.68 g/mol, XLogP of 4.16, 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]azepan-1-yl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 66904690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).