6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C31H29ClF4N6O2S — CID 163378501

About 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 163378501) has the molecular formula C31H29ClF4N6O2S and a molecular weight of 661.13 g/mol. Its IUPAC name is 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 163378501
• Molecular Formula: C31H29ClF4N6O2S
• Molecular Weight: 661.13 g/mol
• Exact Mass: 660.17
• IUPAC Name: 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(F)cccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H29ClF4N6O2S/c1-6-23(43)40-12-13-41(17(4)15-40)28-18-14-20(32)26(24-19(31(34,35)36)8-7-9-21(24)33)38-29(18)42(30(44)39-28)27-22(45-5)10-11-37-25(27)16(2)3/h6-11,14,16-17H,1,12-13,15H2,2-5H3/t17-/m0/s1
• InChIKey: NREQXQJPPBRSEC-KRWDZBQOSA-N
• XLogP: 6.72
• TPSA: 84.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.13
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 163378501) is 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

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

The canonical SMILES for 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(F)cccc4C(F)(F)F)c(Cl)cc23)[C@@H](C)C1.

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

The InChIKey is NREQXQJPPBRSEC-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H29ClF4N6O2S/c1-6-23(43)40-12-13-41(17(4)15-40)28-18-14-20(32)26(24-19(31(34,35)36)8-7-9-21(24)33)38-29(18)42(30(44)39-28)27-22(45-5)10-11-37-25(27)16(2)3/h6-11,14,16-17H,1,12-13,15H2,2-5H3/t17-/m0/s1.

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

6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 661.13 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-[2-fluoro-6-(trifluoromethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 163378501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).