7-(2-amino-5-chloro-3,6-difluorophenyl)-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

C₃₁H₃₁Cl₂F₂N₇O₂S — CID 155727116

About 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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 155727116) has the molecular formula C₃₁H₃₁Cl₂F₂N₇O₂S and a molecular weight of 674.61 g/mol. Its IUPAC name is 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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: 155727116
• Molecular Formula: C₃₁H₃₁Cl₂F₂N₇O₂S
• Molecular Weight: 674.61 g/mol
• Exact Mass: 673.16
• IUPAC Name: 7-(2-amino-5-chloro-3,6-difluorophenyl)-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(F)cc(Cl)c4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C31H31Cl2F2N7O2S/c1-7-22(43)40-12-16(5)41(13-15(40)4)29-17-10-19(33)27(23-24(35)18(32)11-20(34)25(23)36)38-30(17)42(31(44)39-29)28-21(45-6)8-9-37-26(28)14(2)3/h7-11,14-16H,1,12-13,36H2,2-6H3/t15-,16+/m1/s1
• InChIKey: DEZIQKWFXMENKQ-CVEARBPZSA-N
• XLogP: 6.47
• 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	674.61
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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 155727116) is 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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(F)cc(Cl)c4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-5-chloro-3,6-difluorophenyl)-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 DEZIQKWFXMENKQ-CVEARBPZSA-N. The full InChI is InChI=1S/C31H31Cl2F2N7O2S/c1-7-22(43)40-12-16(5)41(13-15(40)4)29-17-10-19(33)27(23-24(35)18(32)11-20(34)25(23)36)38-30(17)42(31(44)39-29)28-21(45-6)8-9-37-26(28)14(2)3/h7-11,14-16H,1,12-13,36H2,2-6H3/t15-,16+/m1/s1.

What are the key properties of 7-(2-amino-5-chloro-3,6-difluorophenyl)-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-chloro-3,6-difluorophenyl)-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 674.61 g/mol, XLogP of 6.47, 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-chloro-3,6-difluorophenyl)-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 155727116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155727116 — identifiers, structure, computed properties (public domain)

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