6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

C31H29ClF3N5O3 — CID 146235140

About 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146235140) has the molecular formula C31H29ClF3N5O3 and a molecular weight of 612.05 g/mol. Its IUPAC name is 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-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-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146235140
• Molecular Formula: C31H29ClF3N5O3
• Molecular Weight: 612.05 g/mol
• Exact Mass: 611.19
• IUPAC Name: 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-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(-c4cc(OC(F)F)ccc4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29ClF3N5O3/c1-4-8-19-9-6-7-10-25(19)40-29-22(28(37-31(40)42)39-14-13-38(17-18(39)3)26(41)5-2)16-23(32)27(36-29)21-15-20(43-30(34)35)11-12-24(21)33/h5-7,9-12,15-16,18,30H,2,4,8,13-14,17H2,1,3H3/t18-/m0/s1
• InChIKey: MWQZIWKPBHJGKB-SFHVURJKSA-N
• XLogP: 6.02
• TPSA: 80.56 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.05
LogP ≤ 5	6.02
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-[5-(difluoromethoxy)-2-fluorophenyl]-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-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146235140) is 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-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-[5-(difluoromethoxy)-2-fluorophenyl]-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-[5-(difluoromethoxy)-2-fluorophenyl]-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(-c4cc(OC(F)F)ccc4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is MWQZIWKPBHJGKB-SFHVURJKSA-N. The full InChI is InChI=1S/C31H29ClF3N5O3/c1-4-8-19-9-6-7-10-25(19)40-29-22(28(37-31(40)42)39-14-13-38(17-18(39)3)26(41)5-2)16-23(32)27(36-29)21-15-20(43-30(34)35)11-12-24(21)33/h5-7,9-12,15-16,18,30H,2,4,8,13-14,17H2,1,3H3/t18-/m0/s1.

What are the key properties of 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propylphenyl)pyrido[2,3-d]pyrimidin-2-one?

6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-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 612.05 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[5-(difluoromethoxy)-2-fluorophenyl]-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 146235140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).