[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

C26H28ClN5O — CID 125018250

About [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone

[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (PubChem CID 125018250) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
• PubChem CID: 125018250
• Molecular Formula: C26H28ClN5O
• Molecular Weight: 462.00 g/mol
• Exact Mass: 461.20
• IUPAC Name: [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(Cc2ccncc2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H28ClN5O/c27-22-4-1-3-21(17-22)25-29-13-8-23(30-25)24-5-2-14-32(24)26(33)20-9-15-31(16-10-20)18-19-6-11-28-12-7-19/h1,3-4,6-8,11-13,17,20,24H,2,5,9-10,14-16,18H2/t24-/m1/s1
• InChIKey: XNLYUEPZTSZXNH-XMMPIXPASA-N
• XLogP: 4.77
• TPSA: 62.22 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.00
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The IUPAC name of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone (CID 125018250) is [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone.

What is the SMILES notation for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The canonical SMILES for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2ccncc2)CC1)N1CCC[C@@H]1c1ccnc(-c2cccc(Cl)c2)n1.

What is the InChIKey of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

The InChIKey is XNLYUEPZTSZXNH-XMMPIXPASA-N. The full InChI is InChI=1S/C26H28ClN5O/c27-22-4-1-3-21(17-22)25-29-13-8-23(30-25)24-5-2-14-32(24)26(33)20-9-15-31(16-10-20)18-19-6-11-28-12-7-19/h1,3-4,6-8,11-13,17,20,24H,2,5,9-10,14-16,18H2/t24-/m1/s1.

What are the key properties of [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone?

[(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone has a molecular weight of 462.00 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-4-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 125018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).