2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile

C93H89ClF5N19O6 — CID 146254472

About 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile

2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile (PubChem CID 146254472) has the molecular formula C93H89ClF5N19O6 and a molecular weight of 1699.30 g/mol. Its IUPAC name is 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile
• PubChem CID: 146254472
• Molecular Formula: C93H89ClF5N19O6
• Molecular Weight: 1699.30 g/mol
• Exact Mass: 1697.69
• IUPAC Name: 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile
• SMILES: C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccc(/C=C\C(=O)N7C[C@H](C)N(c8nc(=O)n(-c9c(C)ccnc9C(C)C)c9nc(-c%10c(N)cccc%10F)c(F)cc89)[C@@H](C)C7)cc6C(C)C)c6nc(-c7c(F)cccc7C#N)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C93H89ClF5N19O6/c1-15-73(119)111-43-53(11)114(54(12)44-111)89-63-39-69(98)80(60-21-16-17-22-66(60)95)104-87(63)118(93(124)109-89)84-51(9)36-59(103-79(84)49(6)7)28-31-74(120)110-34-35-113(52(10)42-110)85-62-38-65(94)81(76-58(41-100)20-18-23-67(76)96)105-86(62)116(91(122)107-85)72-29-26-57(37-61(72)47(2)3)27-30-75(121)112-45-55(13)115(56(14)46-112)90-64-40-70(99)82(77-68(97)24-19-25-71(77)101)106-88(64)117(92(123)108-90)83-50(8)32-33-102-78(83)48(4)5/h15-33,36-40,47-49,52-56H,1,34-35,42-46,101H2,2-14H3/b30-27-,31-28-/t52-,53-,54-,55-,56-/m0/s1
• InChIKey: TWYDYNFBIJJCLM-GHEQMNKUSA-N
• XLogP: 15.05
• TPSA: 289.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.30
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

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 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile?

The IUPAC name of 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile (CID 146254472) is 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile.

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

The canonical SMILES for 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile is C=CC(=O)N1C[C@H](C)N(c2nc(=O)n(-c3c(C)cc(/C=C\C(=O)N4CCN(c5nc(=O)n(-c6ccc(/C=C\C(=O)N7C[C@H](C)N(c8nc(=O)n(-c9c(C)ccnc9C(C)C)c9nc(-c%10c(N)cccc%10F)c(F)cc89)[C@@H](C)C7)cc6C(C)C)c6nc(-c7c(F)cccc7C#N)c(Cl)cc56)[C@@H](C)C4)nc3C(C)C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.

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

The InChIKey is TWYDYNFBIJJCLM-GHEQMNKUSA-N. The full InChI is InChI=1S/C93H89ClF5N19O6/c1-15-73(119)111-43-53(11)114(54(12)44-111)89-63-39-69(98)80(60-21-16-17-22-66(60)95)104-87(63)118(93(124)109-89)84-51(9)36-59(103-79(84)49(6)7)28-31-74(120)110-34-35-113(52(10)42-110)85-62-38-65(94)81(76-58(41-100)20-18-23-67(76)96)105-86(62)116(91(122)107-85)72-29-26-57(37-61(72)47(2)3)27-30-75(121)112-45-55(13)115(56(14)46-112)90-64-40-70(99)82(77-68(97)24-19-25-71(77)101)106-88(64)117(92(123)108-90)83-50(8)32-33-102-78(83)48(4)5/h15-33,36-40,47-49,52-56H,1,34-35,42-46,101H2,2-14H3/b30-27-,31-28-/t52-,53-,54-,55-,56-/m0/s1.

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

2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile has a molecular weight of 1699.30 g/mol, XLogP of 15.05, 17 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[(Z)-3-[(3S,5S)-4-[7-(2-amino-6-fluorophenyl)-6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-2-oxopyrido[2,3-d]pyrimidin-4-yl]-3,5-dimethylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-propan-2-ylphenyl]-6-chloro-4-[(2S)-4-[(Z)-3-[5-[4-[(2S,6S)-2,6-dimethyl-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-7-(2-fluorophenyl)-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methyl-6-propan-2-yl-2-pyridinyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 146254472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).