7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

C₆₄H₇₁ClF₃N₁₅O₄ — CID 154970604

About 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 154970604) has the molecular formula C₆₄H₇₁ClF₃N₁₅O₄ and a molecular weight of 1206.82 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 154970604
• Molecular Formula: C₆₄H₇₁ClF₃N₁₅O₄
• Molecular Weight: 1206.82 g/mol
• Exact Mass: 1205.55
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(/C=C\C(=O)N4C[C@H](C)N(C5=NC(O)N(c6c(C(C)C)ncnc6C(C)C)c6nc(-c7ccccc7F)c(F)cc65)C[C@H]4C)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C
• InChI: InChI=1S/C64H71ClF3N15O4/c1-14-48(84)78-26-37(12)80(28-35(78)10)59-40-24-42(65)56(50-44(67)20-17-21-46(50)69)75-61(40)83(64(87)76-59)58-53(33(6)7)72-47(73-54(58)34(8)9)22-23-49(85)79-27-38(13)81(29-36(79)11)60-41-25-45(68)55(39-18-15-16-19-43(39)66)74-62(41)82(63(86)77-60)57-51(31(2)3)70-30-71-52(57)32(4)5/h14-25,30-38,63,86H,1,26-29,69H2,2-13H3/b23-22-/t35-,36-,37+,38+,63?/m1/s1
• InChIKey: BNEPZDKRPIVBRV-OCGZAXGKSA-N
• XLogP: 10.66
• TPSA: 221.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1206.82
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one (CID 154970604) is 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C(C)C)nc(/C=C\C(=O)N4C[C@H](C)N(C5=NC(O)N(c6c(C(C)C)ncnc6C(C)C)c6nc(-c7ccccc7F)c(F)cc65)C[C@H]4C)nc3C(C)C)c3nc(-c4c(N)cccc4F)c(Cl)cc23)C[C@H]1C.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is BNEPZDKRPIVBRV-OCGZAXGKSA-N. The full InChI is InChI=1S/C64H71ClF3N15O4/c1-14-48(84)78-26-37(12)80(28-35(78)10)59-40-24-42(65)56(50-44(67)20-17-21-46(50)69)75-61(40)83(64(87)76-59)58-53(33(6)7)72-47(73-54(58)34(8)9)22-23-49(85)79-27-38(13)81(29-36(79)11)60-41-25-45(68)55(39-18-15-16-19-43(39)66)74-62(41)82(63(86)77-60)57-51(31(2)3)70-30-71-52(57)32(4)5/h14-25,30-38,63,86H,1,26-29,69H2,2-13H3/b23-22-/t35-,36-,37+,38+,63?/m1/s1.

What are the key properties of 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one?

7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1206.82 g/mol, XLogP of 10.66, 12 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-6-chloro-4-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-1-[2-[(Z)-3-[(2R,5S)-4-[1-[4,6-di(propan-2-yl)pyrimidin-5-yl]-6-fluoro-7-(2-fluorophenyl)-2-hydroxy-2H-pyrido[2,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-4,6-di(propan-2-yl)pyrimidin-5-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 154970604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154970604 — identifiers, structure, computed properties (public domain)

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