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

C57H53Cl3F2N12O4 — CID 146254712

IUPAC1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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(-c3cccc(/C=C/C(=O)N4CCN(C5=NC(O)N(c6c(C)cccc6C(C)C)c6nc(-c7nc(N)ccc7F)c(Cl)cc65)[C@@H](C)C4)c3Cl)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C57H53Cl3F2N12O4/c1-7-45(75)69-22-24-71(32(5)28-69)52-37-26-39(58)48(36-14-8-9-16-41(36)61)65-54(37)73(56(77)67-52)43-17-11-13-34(47(43)60)18-21-46(76)70-23-25-72(33(6)29-70)53-38-27-40(59)49(50-42(62)19-20-44(63)64-50)66-55(38)74(57(78)68-53)51-31(4)12-10-15-35(51)30(2)3/h7-21,26-27,30,32-33,57,78H,1,22-25,28-29H2,2-6H3,(H2,63,64)/b21-18+/t32-,33-,57?/m0/s1
InChIKeyAZMXWTSCUNLQKV-ZSSIRDOXSA-N
MW1114.49 g/mol
LogP9.80
Rot. Bonds9

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

1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254712) has the molecular formula C57H53Cl3F2N12O4 and a molecular weight of 1114.49 g/mol. Its IUPAC name is 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254712
Molecular FormulaC57H53Cl3F2N12O4
Molecular Weight1114.49 g/mol
Exact Mass1112.33
IUPAC Name1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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(-c3cccc(/C=C/C(=O)N4CCN(C5=NC(O)N(c6c(C)cccc6C(C)C)c6nc(-c7nc(N)ccc7F)c(Cl)cc65)[C@@H](C)C4)c3Cl)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C57H53Cl3F2N12O4/c1-7-45(75)69-22-24-71(32(5)28-69)52-37-26-39(58)48(36-14-8-9-16-41(36)61)65-54(37)73(56(77)67-52)43-17-11-13-34(47(43)60)18-21-46(76)70-23-25-72(33(6)29-70)53-38-27-40(59)49(50-42(62)19-20-44(63)64-50)66-55(38)74(57(78)68-53)51-31(4)12-10-15-35(51)30(2)3/h7-21,26-27,30,32-33,57,78H,1,22-25,28-29H2,2-6H3,(H2,63,64)/b21-18+/t32-,33-,57?/m0/s1
InChIKeyAZMXWTSCUNLQKV-ZSSIRDOXSA-N
XLogP9.80
TPSA182.51 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.49
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one (CID 146254712) is 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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(-c3cccc(/C=C/C(=O)N4CCN(C5=NC(O)N(c6c(C)cccc6C(C)C)c6nc(-c7nc(N)ccc7F)c(Cl)cc65)[C@@H](C)C4)c3Cl)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is AZMXWTSCUNLQKV-ZSSIRDOXSA-N. The full InChI is InChI=1S/C57H53Cl3F2N12O4/c1-7-45(75)69-22-24-71(32(5)28-69)52-37-26-39(58)48(36-14-8-9-16-41(36)61)65-54(37)73(56(77)67-52)43-17-11-13-34(47(43)60)18-21-46(76)70-23-25-72(33(6)29-70)53-38-27-40(59)49(50-42(62)19-20-44(63)64-50)66-55(38)74(57(78)68-53)51-31(4)12-10-15-35(51)30(2)3/h7-21,26-27,30,32-33,57,78H,1,22-25,28-29H2,2-6H3,(H2,63,64)/b21-18+/t32-,33-,57?/m0/s1.
What are the key properties of 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one?
1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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 1114.49 g/mol, XLogP of 9.80, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(E)-3-[(3S)-4-[7-(6-amino-3-fluoro-2-pyridinyl)-6-chloro-2-hydroxy-1-(2-methyl-6-propan-2-ylphenyl)-2H-pyrido[2,3-d]pyrimidin-4-yl]-3-methylpiperazin-1-yl]-3-oxoprop-1-enyl]-2-chlorophenyl]-6-chloro-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 146254712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).