1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one

C24H26ClN5O — CID 124973858

About 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one

1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one (PubChem CID 124973858) has the molecular formula C24H26ClN5O and a molecular weight of 435.96 g/mol. Its IUPAC name is 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
• PubChem CID: 124973858
• Molecular Formula: C24H26ClN5O
• Molecular Weight: 435.96 g/mol
• Exact Mass: 435.18
• IUPAC Name: 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one
• SMILES: CN(CCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)Cc1cccnc1
• InChI: InChI=1S/C24H26ClN5O/c1-29(17-18-5-3-11-26-16-18)14-10-23(31)30-13-4-8-22(30)21-9-12-27-24(28-21)19-6-2-7-20(25)15-19/h2-3,5-7,9,11-12,15-16,22H,4,8,10,13-14,17H2,1H3/t22-/m0/s1
• InChIKey: KMWIFWADHMTZMB-QFIPXVFZSA-N
• XLogP: 4.38
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.96
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one?

The IUPAC name of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one (CID 124973858) is 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one.

What is the SMILES notation for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one?

The canonical SMILES for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one is CN(CCC(=O)N1CCC[C@H]1c1ccnc(-c2cccc(Cl)c2)n1)Cc1cccnc1.

What is the InChIKey of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one?

The InChIKey is KMWIFWADHMTZMB-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H26ClN5O/c1-29(17-18-5-3-11-26-16-18)14-10-23(31)30-13-4-8-22(30)21-9-12-27-24(28-21)19-6-2-7-20(25)15-19/h2-3,5-7,9,11-12,15-16,22H,4,8,10,13-14,17H2,1H3/t22-/m0/s1.

What are the key properties of 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one?

1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one has a molecular weight of 435.96 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-3-[methyl(pyridin-3-ylmethyl)amino]propan-1-one is sourced from PubChem (CID 124973858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).