6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

C31H30ClF2N5O3 — CID 146235052

About 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235052) has the molecular formula C31H30ClF2N5O3 and a molecular weight of 594.06 g/mol. Its IUPAC name is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235052
• Molecular Formula: C31H30ClF2N5O3
• Molecular Weight: 594.06 g/mol
• Exact Mass: 593.20
• IUPAC Name: 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H30ClF2N5O3/c1-4-10-20-11-6-8-13-24(20)39-29-22(17-23(32)27(35-29)21-12-7-9-14-25(21)42-30(33)34)28(36-31(39)41)38-16-15-37(18-19(38)3)26(40)5-2/h5-9,11-14,17,19,30H,2,4,10,15-16,18H2,1,3H3/t19-/m0/s1
• InChIKey: NJCLUDIKFBLKEJ-IBGZPJMESA-N
• XLogP: 5.88
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.06
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235052) is 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3CCC)c3nc(-c4ccccc4OC(F)F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is NJCLUDIKFBLKEJ-IBGZPJMESA-N. The full InChI is InChI=1S/C31H30ClF2N5O3/c1-4-10-20-11-6-8-13-24(20)39-29-22(17-23(32)27(35-29)21-12-7-9-14-25(21)42-30(33)34)28(36-31(39)41)38-16-15-37(18-19(38)3)26(40)5-2/h5-9,11-14,17,19,30H,2,4,10,15-16,18H2,1,3H3/t19-/m0/s1.

What are the key properties of 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 594.06 g/mol, XLogP of 5.88, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146235052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).