7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C₃₂H₃₄ClF₂N₇O₂S — CID 155727106

About 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 155727106) has the molecular formula C₃₂H₃₄ClF₂N₇O₂S and a molecular weight of 654.19 g/mol. Its IUPAC name is 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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: 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 155727106
• Molecular Formula: C₃₂H₃₄ClF₂N₇O₂S
• Molecular Weight: 654.19 g/mol
• Exact Mass: 653.22
• IUPAC Name: 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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)N1C[C@H](C)N(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)c(C)cc(F)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C32H34ClF2N7O2S/c1-8-23(43)40-13-18(6)41(14-17(40)5)30-19-12-20(33)28(24-25(35)21(34)11-16(4)26(24)36)38-31(19)42(32(44)39-30)29-22(45-7)9-10-37-27(29)15(2)3/h8-12,15,17-18H,1,13-14,36H2,2-7H3/t17-,18+/m1/s1
• InChIKey: GEKHLMHMEMEVLL-MSOLQXFVSA-N
• XLogP: 6.12
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.19
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 155727106) is 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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)N1C[C@H](C)N(c2nc(=O)n(-c3c(SC)ccnc3C(C)C)c3nc(-c4c(N)c(C)cc(F)c4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 GEKHLMHMEMEVLL-MSOLQXFVSA-N. The full InChI is InChI=1S/C32H34ClF2N7O2S/c1-8-23(43)40-13-18(6)41(14-17(40)5)30-19-12-20(33)28(24-25(35)21(34)11-16(4)26(24)36)38-31(19)42(32(44)39-30)29-22(45-7)9-10-37-27(29)15(2)3/h8-12,15,17-18H,1,13-14,36H2,2-7H3/t17-,18+/m1/s1.

What are the key properties of 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-methylsulfanyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 654.19 g/mol, XLogP of 6.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-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 155727106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155727106 — identifiers, structure, computed properties (public domain)

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