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

C26H28ClN5O — CID 110122581

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

[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone (PubChem CID 110122581) has the molecular formula C26H28ClN5O and a molecular weight of 462.00 g/mol. Its IUPAC name is [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
• PubChem CID: 110122581
• Molecular Formula: C26H28ClN5O
• Molecular Weight: 462.00 g/mol
• Exact Mass: 461.20
• IUPAC Name: [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone
• SMILES: O=C(C1CCN(Cc2cccnc2)CC1)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1
• InChI: InChI=1S/C26H28ClN5O/c27-22-6-1-5-21(16-22)25-29-12-8-23(30-25)24-7-3-13-32(24)26(33)20-9-14-31(15-10-20)18-19-4-2-11-28-17-19/h1-2,4-6,8,11-12,16-17,20,24H,3,7,9-10,13-15,18H2
• InChIKey: FMGQRHXLYIXSAS-UHFFFAOYSA-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 [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone?

The IUPAC name of [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone (CID 110122581) is [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone.

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

The canonical SMILES for [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone is O=C(C1CCN(Cc2cccnc2)CC1)N1CCCC1c1ccnc(-c2cccc(Cl)c2)n1.

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

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

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

[2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-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 [2-[2-(3-chlorophenyl)pyrimidin-4-yl]pyrrolidin-1-yl]-[1-(pyridin-3-ylmethyl)piperidin-4-yl]methanone is sourced from PubChem (CID 110122581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).