7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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

C₃₁H₃₂ClF₂N₇O₂S — CID 155727104

About 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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

7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 155727104) has the molecular formula C₃₁H₃₂ClF₂N₇O₂S and a molecular weight of 640.16 g/mol. Its IUPAC name is 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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: 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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: 155727104
• Molecular Formula: C₃₁H₃₂ClF₂N₇O₂S
• Molecular Weight: 640.16 g/mol
• Exact Mass: 639.20
• IUPAC Name: 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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(N)c(C)cc(F)c4F)c(Cl)cc23)[C@@H](C)C1
• InChI: InChI=1S/C31H32ClF2N7O2S/c1-7-22(42)39-10-11-40(17(5)14-39)29-18-13-19(32)27(23-24(34)20(33)12-16(4)25(23)35)37-30(18)41(31(43)38-29)28-21(44-6)8-9-36-26(28)15(2)3/h7-9,12-13,15,17H,1,10-11,14,35H2,2-6H3/t17-/m0/s1
• InChIKey: VVZLKJJXWDILKZ-KRWDZBQOSA-N
• XLogP: 5.73
• TPSA: 110.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.16
LogP ≤ 5	5.73
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)-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 155727104) is 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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(N)c(C)cc(F)c4F)c(Cl)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 VVZLKJJXWDILKZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H32ClF2N7O2S/c1-7-22(42)39-10-11-40(17(5)14-39)29-18-13-19(32)27(23-24(34)20(33)12-16(4)25(23)35)37-30(18)41(31(43)38-29)28-21(44-6)8-9-36-26(28)15(2)3/h7-9,12-13,15,17H,1,10-11,14,35H2,2-6H3/t17-/m0/s1.

What are the key properties of 7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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?

7-(2-amino-5,6-difluoro-3-methylphenyl)-6-chloro-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 640.16 g/mol, XLogP of 5.73, 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)-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 155727104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155727104 — identifiers, structure, computed properties (public domain)

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