1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

C93H97ClF3N17O8 — CID 146254377

About 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one

1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254377) has the molecular formula C93H97ClF3N17O8 and a molecular weight of 1673.36 g/mol. Its IUPAC name is 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254377
• Molecular Formula: C93H97ClF3N17O8
• Molecular Weight: 1673.36 g/mol
• Exact Mass: 1671.73
• IUPAC Name: 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)ccc(/C=C\C(=O)N7CCN(c8nc(=O)n(-c9c(C%10CC%10)ccnc9C)c9nc(-c%10c(O)cccc%10F)c(F)cc89)[C@@H](C)C7)c6CC)c6nc(N7CCOC(C)(C)C7)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(-c4ccccc4F)c(C)cc23)[C@@H](C)C1
• InChI: InChI=1S/C93H97ClF3N17O8/c1-14-58-26-27-59(30-32-74(117)106-38-41-111(56(10)49-106)85-67-46-71(97)79(77-70(96)22-19-23-72(77)115)100-87(67)113(91(120)104-85)81-57(11)98-35-34-63(81)60-28-29-60)62(15-2)82(58)114-88-66(45-68(94)89(101-88)108-42-43-122-93(12,13)50-108)84(103-92(114)121)110-40-37-107(48-55(110)9)75(118)33-31-61-25-24-52(6)80(76(61)51(4)5)112-86-65(44-53(7)78(99-86)64-20-17-18-21-69(64)95)83(102-90(112)119)109-39-36-105(47-54(109)8)73(116)16-3/h16-27,30-35,44-46,51,54-56,60,115H,3,14-15,28-29,36-43,47-50H2,1-2,4-13H3/b32-30-,33-31-/t54-,55-,56-/m0/s1
• InChIKey: RZOVBOLFYJRQJX-LFQJZWNVSA-N
• XLogP: 13.86
• TPSA: 259.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 18
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1673.36
LogP ≤ 5	13.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254377) is 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6c(CC)ccc(/C=C\C(=O)N7CCN(c8nc(=O)n(-c9c(C%10CC%10)ccnc9C)c9nc(-c%10c(O)cccc%10F)c(F)cc89)[C@@H](C)C7)c6CC)c6nc(N7CCOC(C)(C)C7)c(Cl)cc56)[C@@H](C)C4)c3C(C)C)c3nc(-c4ccccc4F)c(C)cc23)[C@@H](C)C1.

What is the InChIKey of 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is RZOVBOLFYJRQJX-LFQJZWNVSA-N. The full InChI is InChI=1S/C93H97ClF3N17O8/c1-14-58-26-27-59(30-32-74(117)106-38-41-111(56(10)49-106)85-67-46-71(97)79(77-70(96)22-19-23-72(77)115)100-87(67)113(91(120)104-85)81-57(11)98-35-34-63(81)60-28-29-60)62(15-2)82(58)114-88-66(45-68(94)89(101-88)108-42-43-122-93(12,13)50-108)84(103-92(114)121)110-40-37-107(48-55(110)9)75(118)33-31-61-25-24-52(6)80(76(61)51(4)5)112-86-65(44-53(7)78(99-86)64-20-17-18-21-69(64)95)83(102-90(112)119)109-39-36-105(47-54(109)8)73(116)16-3/h16-27,30-35,44-46,51,54-56,60,115H,3,14-15,28-29,36-43,47-50H2,1-2,4-13H3/b32-30-,33-31-/t54-,55-,56-/m0/s1.

What are the key properties of 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?

1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1673.36 g/mol, XLogP of 13.86, 18 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(Z)-3-[(3S)-4-[6-chloro-1-[3-[(Z)-3-[(3S)-4-[1-(4-cyclopropyl-2-methyl-3-pyridinyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2,6-diethylphenyl]-7-(2,2-dimethylmorpholin-4-yl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-6-methyl-2-propan-2-ylphenyl]-7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).