[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone

C28H32F2N6O2 — CID 118873869

About [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone

[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone (PubChem CID 118873869) has the molecular formula C28H32F2N6O2 and a molecular weight of 522.60 g/mol. Its IUPAC name is [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone.

Molecular Properties

• Compound Name: [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
• PubChem CID: 118873869
• Molecular Formula: C28H32F2N6O2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.26
• IUPAC Name: [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
• SMILES: COc1cc(C)ccc1C(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)C1
• InChI: InChI=1S/C28H32F2N6O2/c1-18-6-7-21(23(13-18)38-3)26(37)35-11-4-5-20(16-35)22-15-25(33-24-14-19(2)8-10-31-24)34-27(32-22)36-12-9-28(29,30)17-36/h6-8,10,13-15,20H,4-5,9,11-12,16-17H2,1-3H3,(H,31,32,33,34)
• InChIKey: JJUHXDQPKXGOMS-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 83.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone?

The IUPAC name of [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone (CID 118873869) is [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone.

What is the SMILES notation for [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone?

The canonical SMILES for [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone is COc1cc(C)ccc1C(=O)N1CCCC(c2cc(Nc3cc(C)ccn3)nc(N3CCC(F)(F)C3)n2)C1.

What is the InChIKey of [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone?

The InChIKey is JJUHXDQPKXGOMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O2/c1-18-6-7-21(23(13-18)38-3)26(37)35-11-4-5-20(16-35)22-15-25(33-24-14-19(2)8-10-31-24)34-27(32-22)36-12-9-28(29,30)17-36/h6-8,10,13-15,20H,4-5,9,11-12,16-17H2,1-3H3,(H,31,32,33,34).

What are the key properties of [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone?

[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone has a molecular weight of 522.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone is sourced from PubChem (CID 118873869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).