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

C60H59ClF3N11O4 — CID 146254328

IUPAC1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cc(/C=C\C(=O)N4CCN(C5=NC(O)N(c6ccccc6C(C)C)c6nc(-c7ccccc7F)c(Cl)cc65)[C@@H](C)C4)nc3C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C60H59ClF3N11O4/c1-9-50(76)70-24-26-73(35(6)31-70)56-44-30-48(64)53(41-18-11-14-20-47(41)63)67-58(44)75(60(79)69-56)54-37(8)65-38(28-42(54)34(4)5)22-23-51(77)71-25-27-72(36(7)32-71)55-43-29-45(61)52(40-17-10-13-19-46(40)62)66-57(43)74(59(78)68-55)49-21-15-12-16-39(49)33(2)3/h9-23,28-30,33-36,59,78H,1,24-27,31-32H2,2-8H3/b23-22-/t35-,36-,59?/m0/s1
InChIKeyPIJWCNDFAITTFI-HZGVOHQSSA-N
MW1090.65 g/mol
LogP10.17
Rot. Bonds10

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

1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254328) has the molecular formula C60H59ClF3N11O4 and a molecular weight of 1090.65 g/mol. Its IUPAC name is 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254328
Molecular FormulaC60H59ClF3N11O4
Molecular Weight1090.65 g/mol
Exact Mass1089.44
IUPAC Name1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C(C)C)cc(/C=C\C(=O)N4CCN(C5=NC(O)N(c6ccccc6C(C)C)c6nc(-c7ccccc7F)c(Cl)cc65)[C@@H](C)C4)nc3C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1
InChIInChI=1S/C60H59ClF3N11O4/c1-9-50(76)70-24-26-73(35(6)31-70)56-44-30-48(64)53(41-18-11-14-20-47(41)63)67-58(44)75(60(79)69-56)54-37(8)65-38(28-42(54)34(4)5)22-23-51(77)71-25-27-72(36(7)32-71)55-43-29-45(61)52(40-17-10-13-19-46(40)62)66-57(43)74(59(78)68-55)49-21-15-12-16-39(49)33(2)3/h9-23,28-30,33-36,59,78H,1,24-27,31-32H2,2-8H3/b23-22-/t35-,36-,59?/m0/s1
InChIKeyPIJWCNDFAITTFI-HZGVOHQSSA-N
XLogP10.17
TPSA156.49 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.65
LogP ≤ 510.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254328) is 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-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(C)C)cc(/C=C\C(=O)N4CCN(C5=NC(O)N(c6ccccc6C(C)C)c6nc(-c7ccccc7F)c(Cl)cc65)[C@@H](C)C4)nc3C)c3nc(-c4ccccc4F)c(F)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is PIJWCNDFAITTFI-HZGVOHQSSA-N. The full InChI is InChI=1S/C60H59ClF3N11O4/c1-9-50(76)70-24-26-73(35(6)31-70)56-44-30-48(64)53(41-18-11-14-20-47(41)63)67-58(44)75(60(79)69-56)54-37(8)65-38(28-42(54)34(4)5)22-23-51(77)71-25-27-72(36(7)32-71)55-43-29-45(61)52(40-17-10-13-19-46(40)62)66-57(43)74(59(78)68-55)49-21-15-12-16-39(49)33(2)3/h9-23,28-30,33-36,59,78H,1,24-27,31-32H2,2-8H3/b23-22-/t35-,36-,59?/m0/s1.
What are the key properties of 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1090.65 g/mol, XLogP of 10.17, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(Z)-3-[(3S)-4-[6-chloro-7-(2-fluorophenyl)-2-hydroxy-1-(2-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-methyl-4-propan-2-yl-3-pyridinyl]-6-fluoro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).