7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

C₆₂H₆₃Cl₂F₂N₁₃O₅ — CID 154970521

About 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154970521) has the molecular formula C₆₂H₆₃Cl₂F₂N₁₃O₅ and a molecular weight of 1179.17 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 154970521
• Molecular Formula: C₆₂H₆₃Cl₂F₂N₁₃O₅
• Molecular Weight: 1179.17 g/mol
• Exact Mass: 1177.44
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CC(C)N(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7c(N)cccc7F)c(Cl)cc56)CC4C)nc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1C
• InChI: InChI=1S/C62H63Cl2F2N13O5/c1-12-47(81)74-26-36(10)76(28-34(74)8)58-40-25-42(64)54(50-44(66)16-14-18-46(50)80)71-60(40)79(62(84)73-58)56-33(7)23-38(69-52(56)31(4)5)19-20-48(82)75-27-37(11)77(29-35(75)9)57-39-24-41(63)53(49-43(65)15-13-17-45(49)67)70-59(39)78(61(83)72-57)55-32(6)21-22-68-51(55)30(2)3/h12-25,30-31,34-37,80H,1,26-29,67H2,2-11H3/b20-19-
• InChIKey: IKFNCGOKTROXME-VXPUYCOJSA-N
• XLogP: 10.49
• TPSA: 214.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1179.17
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

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-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one (CID 154970521) is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CC(C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CC(C)N(c5nc(=O)n(-c6c(C)ccnc6C(C)C)c6nc(-c7c(N)cccc7F)c(Cl)cc56)CC4C)nc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1C.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is IKFNCGOKTROXME-VXPUYCOJSA-N. The full InChI is InChI=1S/C62H63Cl2F2N13O5/c1-12-47(81)74-26-36(10)76(28-34(74)8)58-40-25-42(64)54(50-44(66)16-14-18-46(50)80)71-60(40)79(62(84)73-58)56-33(7)23-38(69-52(56)31(4)5)19-20-48(82)75-27-37(11)77(29-35(75)9)57-39-24-41(63)53(49-43(65)15-13-17-45(49)67)70-59(39)78(61(83)72-57)55-32(6)21-22-68-51(55)30(2)3/h12-25,30-31,34-37,80H,1,26-29,67H2,2-11H3/b20-19-.

What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1179.17 g/mol, XLogP of 10.49, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[4-[(Z)-3-[5-[6-chloro-4-(2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl)-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]-1-(4-methyl-2-propan-2-yl-3-pyridinyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154970521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154970521 — identifiers, structure, computed properties (public domain)

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