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

C57H60ClF2N13O6 — CID 146254572

IUPAC4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccc(/C=C/C(=O)N4CCN(c5nc(=O)n(-c6c(CC)ncnc6CC)c6nc(-c7c(O)cccc7F)c(F)cc56)[C@@H](C)C4)c3CC)c3nc(N4CC(O)C4)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C57H60ClF2N13O6/c1-8-33-16-17-34(36(9-2)49(33)72-54-37(24-39(58)55(64-54)69-28-35(74)29-69)51(65-56(72)78)70-22-20-67(26-31(70)6)45(76)12-5)18-19-46(77)68-21-23-71(32(7)27-68)52-38-25-41(60)48(47-40(59)14-13-15-44(47)75)63-53(38)73(57(79)66-52)50-42(10-3)61-30-62-43(50)11-4/h12-19,24-25,30-32,35,74-75H,5,8-11,20-23,26-29H2,1-4,6-7H3/b19-18+/t31-,32-/m0/s1
InChIKeyKWMBOBAQQKKYDL-YDIVFLKMSA-N
MW1096.64 g/mol
LogP6.37
Rot. Bonds13

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

4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 146254572) has the molecular formula C57H60ClF2N13O6 and a molecular weight of 1096.64 g/mol. Its IUPAC name is 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID146254572
Molecular FormulaC57H60ClF2N13O6
Molecular Weight1096.64 g/mol
Exact Mass1095.44
IUPAC Name4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccc(/C=C/C(=O)N4CCN(c5nc(=O)n(-c6c(CC)ncnc6CC)c6nc(-c7c(O)cccc7F)c(F)cc56)[C@@H](C)C4)c3CC)c3nc(N4CC(O)C4)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C57H60ClF2N13O6/c1-8-33-16-17-34(36(9-2)49(33)72-54-37(24-39(58)55(64-54)69-28-35(74)29-69)51(65-56(72)78)70-22-20-67(26-31(70)6)45(76)12-5)18-19-46(77)68-21-23-71(32(7)27-68)52-38-25-41(60)48(47-40(59)14-13-15-44(47)75)63-53(38)73(57(79)66-52)50-42(10-3)61-30-62-43(50)11-4/h12-19,24-25,30-32,35,74-75H,5,8-11,20-23,26-29H2,1-4,6-7H3/b19-18+/t31-,32-/m0/s1
InChIKeyKWMBOBAQQKKYDL-YDIVFLKMSA-N
XLogP6.37
TPSA212.14 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001096.64
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 146254572) is 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ccc(/C=C/C(=O)N4CCN(c5nc(=O)n(-c6c(CC)ncnc6CC)c6nc(-c7c(O)cccc7F)c(F)cc56)[C@@H](C)C4)c3CC)c3nc(N4CC(O)C4)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is KWMBOBAQQKKYDL-YDIVFLKMSA-N. The full InChI is InChI=1S/C57H60ClF2N13O6/c1-8-33-16-17-34(36(9-2)49(33)72-54-37(24-39(58)55(64-54)69-28-35(74)29-69)51(65-56(72)78)70-22-20-67(26-31(70)6)45(76)12-5)18-19-46(77)68-21-23-71(32(7)27-68)52-38-25-41(60)48(47-40(59)14-13-15-44(47)75)63-53(38)73(57(79)66-52)50-42(10-3)61-30-62-43(50)11-4/h12-19,24-25,30-32,35,74-75H,5,8-11,20-23,26-29H2,1-4,6-7H3/b19-18+/t31-,32-/m0/s1.
What are the key properties of 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one?
4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1096.64 g/mol, XLogP of 6.37, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-4-[(E)-3-[3-[6-chloro-7-(3-hydroxyazetidin-1-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-1-yl]-2,4-diethylphenyl]prop-2-enoyl]-2-methylpiperazin-1-yl]-1-(4,6-diethylpyrimidin-5-yl)-6-fluoro-7-(2-fluoro-6-hydroxyphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 146254572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).