[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone

C29H28N4O2 — CID 129456810

About [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone

[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone (PubChem CID 129456810) has the molecular formula C29H28N4O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone.

Molecular Properties

• Compound Name: [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone
• PubChem CID: 129456810
• Molecular Formula: C29H28N4O2
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.22
• IUPAC Name: [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone
• SMILES: COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccccc3-c3ccccc3)C2)cc1
• InChI: InChI=1S/C29H28N4O2/c1-35-23-15-13-21(14-16-23)26-18-31-29(30)32-27(26)22-10-7-17-33(19-22)28(34)25-12-6-5-11-24(25)20-8-3-2-4-9-20/h2-6,8-9,11-16,18,22H,7,10,17,19H2,1H3,(H2,30,31,32)/t22-/m1/s1
• InChIKey: NATMJUFRDLLBKN-JOCHJYFZSA-N
• XLogP: 5.42
• TPSA: 81.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone?

The IUPAC name of [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone (CID 129456810) is [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone.

What is the SMILES notation for [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone?

The canonical SMILES for [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone is COc1ccc(-c2cnc(N)nc2[C@@H]2CCCN(C(=O)c3ccccc3-c3ccccc3)C2)cc1.

What is the InChIKey of [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone?

The InChIKey is NATMJUFRDLLBKN-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H28N4O2/c1-35-23-15-13-21(14-16-23)26-18-31-29(30)32-27(26)22-10-7-17-33(19-22)28(34)25-12-6-5-11-24(25)20-8-3-2-4-9-20/h2-6,8-9,11-16,18,22H,7,10,17,19H2,1H3,(H2,30,31,32)/t22-/m1/s1.

What are the key properties of [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone?

[(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone has a molecular weight of 464.57 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[2-amino-5-(4-methoxyphenyl)pyrimidin-4-yl]piperidin-1-yl]-(2-phenylphenyl)methanone is sourced from PubChem (CID 129456810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).