[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

C25H23ClN6O — CID 129456664

About [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone

[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (PubChem CID 129456664) has the molecular formula C25H23ClN6O and a molecular weight of 458.95 g/mol. Its IUPAC name is [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• PubChem CID: 129456664
• Molecular Formula: C25H23ClN6O
• Molecular Weight: 458.95 g/mol
• Exact Mass: 458.16
• IUPAC Name: [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone
• SMILES: Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)n1
• InChI: InChI=1S/C25H23ClN6O/c26-19-10-8-17(9-11-19)21-15-28-25(27)30-23(21)22-7-3-14-32(22)24(33)20-6-2-1-5-18(20)16-31-13-4-12-29-31/h1-2,4-6,8-13,15,22H,3,7,14,16H2,(H2,27,28,30)/t22-/m0/s1
• InChIKey: MOXMZEURJSIEGW-QFIPXVFZSA-N
• XLogP: 4.60
• TPSA: 89.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.95
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The IUPAC name of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone (CID 129456664) is [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone.

What is the SMILES notation for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The canonical SMILES for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is Nc1ncc(-c2ccc(Cl)cc2)c([C@@H]2CCCN2C(=O)c2ccccc2Cn2cccn2)n1.

What is the InChIKey of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

The InChIKey is MOXMZEURJSIEGW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H23ClN6O/c26-19-10-8-17(9-11-19)21-15-28-25(27)30-23(21)22-7-3-14-32(22)24(33)20-6-2-1-5-18(20)16-31-13-4-12-29-31/h1-2,4-6,8-13,15,22H,3,7,14,16H2,(H2,27,28,30)/t22-/m0/s1.

What are the key properties of [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone?

[(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone has a molecular weight of 458.95 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-amino-5-(4-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[2-(pyrazol-1-ylmethyl)phenyl]methanone is sourced from PubChem (CID 129456664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).