4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

C89H86ClF4N15O8 — CID 146254581

About 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one

4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254581) has the molecular formula C89H86ClF4N15O8 and a molecular weight of 1605.21 g/mol. Its IUPAC name is 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 146254581
• Molecular Formula: C89H86ClF4N15O8
• Molecular Weight: 1605.21 g/mol
• Exact Mass: 1603.64
• IUPAC Name: 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)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)cc(/C=C\C(=O)N7CCN(c8nc(=O)n(-c9c(C)cccc9C9CC9)c9nc(-c%10c(O)cccc%10F)c(F)cc89)[C@@H](C)C7)cc6CC)c6nc(C7CC7)c(Cl)cc56)[C@@H](C)C4)c3CC)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C89H86ClF4N15O8/c1-10-53-39-52(24-31-71(113)102-34-38-106(51(9)45-102)83-62-43-67(94)77(74-65(92)20-16-22-69(74)111)97-86(62)108(88(116)100-83)79-47(5)17-14-18-59(79)56-26-27-56)40-54(11-2)80(53)109-84-60(41-63(90)75(95-84)57-28-29-57)81(98-89(109)117)104-37-35-103(46-50(104)8)72(114)32-30-55-25-23-48(6)78(58(55)12-3)107-85-61(42-66(93)76(96-85)73-64(91)19-15-21-68(73)110)82(99-87(107)115)105-36-33-101(44-49(105)7)70(112)13-4/h13-25,30-32,39-43,49-51,56-57,110-111H,4,10-12,26-29,33-38,44-46H2,1-3,5-9H3/b31-24-,32-30+/t49-,50-,51-/m0/s1
• InChIKey: CAYVLGAHGFFXKU-RZWBVZDPSA-N
• XLogP: 13.71
• TPSA: 254.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 18
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1605.21
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254581) is 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)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)cc(/C=C\C(=O)N7CCN(c8nc(=O)n(-c9c(C)cccc9C9CC9)c9nc(-c%10c(O)cccc%10F)c(F)cc89)[C@@H](C)C7)cc6CC)c6nc(C7CC7)c(Cl)cc56)[C@@H](C)C4)c3CC)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is CAYVLGAHGFFXKU-RZWBVZDPSA-N. The full InChI is InChI=1S/C89H86ClF4N15O8/c1-10-53-39-52(24-31-71(113)102-34-38-106(51(9)45-102)83-62-43-67(94)77(74-65(92)20-16-22-69(74)111)97-86(62)108(88(116)100-83)79-47(5)17-14-18-59(79)56-26-27-56)40-54(11-2)80(53)109-84-60(41-63(90)75(95-84)57-28-29-57)81(98-89(109)117)104-37-35-103(46-50(104)8)72(114)32-30-55-25-23-48(6)78(58(55)12-3)107-85-61(42-66(93)76(96-85)73-64(91)19-15-21-68(73)110)82(99-87(107)115)105-36-33-101(44-49(105)7)70(112)13-4/h13-25,30-32,39-43,49-51,56-57,110-111H,4,10-12,26-29,33-38,44-46H2,1-3,5-9H3/b31-24-,32-30+/t49-,50-,51-/m0/s1.

What are the key properties of 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?

4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1605.21 g/mol, XLogP of 13.71, 18 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S)-4-[(Z)-3-[4-[6-chloro-7-cyclopropyl-4-[(2S)-4-[(E)-3-[2-ethyl-3-[6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-4-methylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-3,5-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(2-cyclopropyl-6-methylphenyl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).