1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one

C25H34ClN5O — CID 124941489

About 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one

1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one (PubChem CID 124941489) has the molecular formula C25H34ClN5O and a molecular weight of 456.03 g/mol. Its IUPAC name is 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
• PubChem CID: 124941489
• Molecular Formula: C25H34ClN5O
• Molecular Weight: 456.03 g/mol
• Exact Mass: 455.25
• IUPAC Name: 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one
• SMILES: Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1
• InChI: InChI=1S/C25H34ClN5O/c26-20-12-10-19(11-13-20)21-18-28-25(27)29-24(21)22-8-3-6-17-31(22)23(32)9-7-16-30-14-4-1-2-5-15-30/h10-13,18,22H,1-9,14-17H2,(H2,27,28,29)/t22-/m1/s1
• InChIKey: ANUJUOWGBCAYFZ-JOCHJYFZSA-N
• XLogP: 5.09
• TPSA: 75.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.03
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one?

The IUPAC name of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one (CID 124941489) is 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one.

What is the SMILES notation for 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one?

The canonical SMILES for 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one is Nc1ncc(-c2ccc(Cl)cc2)c([C@H]2CCCCN2C(=O)CCCN2CCCCCC2)n1.

What is the InChIKey of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one?

The InChIKey is ANUJUOWGBCAYFZ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H34ClN5O/c26-20-12-10-19(11-13-20)21-18-28-25(27)29-24(21)22-8-3-6-17-31(22)23(32)9-7-16-30-14-4-1-2-5-15-30/h10-13,18,22H,1-9,14-17H2,(H2,27,28,29)/t22-/m1/s1.

What are the key properties of 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one?

1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one has a molecular weight of 456.03 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]piperidin-1-yl]-4-(azepan-1-yl)butan-1-one is sourced from PubChem (CID 124941489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).