6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

C113H115Cl4F3N20O9S — CID 159119243

IUPAC6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3nccn3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3.C28H28ClFN6O2.C28H27ClFN5O2S.C26H29ClN4O2/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-22(32)27(26-23(33)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3;1-5-25(37)33-12-13-35(18(4)16-33)26-21-14-22(29)20(19-8-6-7-9-23(19)30)15-24(21)36(28(38)32-26)27-31-10-11-34(27)17(2)3;1-5-24(36)33-10-11-34(17(4)14-33)26-20-12-21(29)19(18-8-6-7-9-22(18)30)13-23(20)35(28(37)32-26)27-25(16(2)3)31-15-38-27;1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3;5-11,14-15,17-18H,1,12-13,16H2,2-4H3;5-9,12-13,15-17H,1,10-11,14H2,2-4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t19-;18-;17-;18-/m0000/s1
InChIKeyKFMAILIRTVUEOT-VGGYLJDJSA-N
MW2128.17 g/mol
LogP20.79
Rot. Bonds19

About 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one

6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (PubChem CID 159119243) has the molecular formula C113H115Cl4F3N20O9S and a molecular weight of 2128.17 g/mol. Its IUPAC name is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.

Molecular Properties

Compound Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
PubChem CID159119243
Molecular FormulaC113H115Cl4F3N20O9S
Molecular Weight2128.17 g/mol
Exact Mass2124.76
IUPAC Name6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3nccn3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3.C28H28ClFN6O2.C28H27ClFN5O2S.C26H29ClN4O2/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-22(32)27(26-23(33)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3;1-5-25(37)33-12-13-35(18(4)16-33)26-21-14-22(29)20(19-8-6-7-9-23(19)30)15-24(21)36(28(38)32-26)27-31-10-11-34(27)17(2)3;1-5-24(36)33-10-11-34(17(4)14-33)26-20-12-21(29)19(18-8-6-7-9-22(18)30)13-23(20)35(28(37)32-26)27-25(16(2)3)31-15-38-27;1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3;5-11,14-15,17-18H,1,12-13,16H2,2-4H3;5-9,12-13,15-17H,1,10-11,14H2,2-4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t19-;18-;17-;18-/m0000/s1
InChIKeyKFMAILIRTVUEOT-VGGYLJDJSA-N
XLogP20.79
TPSA297.59 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002128.17
LogP ≤ 520.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The IUPAC name of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one (CID 159119243) is 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one.
What is the SMILES notation for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The canonical SMILES for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(C)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3nccn3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3cc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.
What is the InChIKey of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
The InChIKey is KFMAILIRTVUEOT-VGGYLJDJSA-N. The full InChI is InChI=1S/C31H31ClFN5O3.C28H28ClFN6O2.C28H27ClFN5O2S.C26H29ClN4O2/c1-6-25(40)36-13-14-37(19(5)16-36)29-21-15-22(32)27(26-23(33)11-8-12-24(26)39)34-30(21)38(31(41)35-29)28-18(4)9-7-10-20(28)17(2)3;1-5-25(37)33-12-13-35(18(4)16-33)26-21-14-22(29)20(19-8-6-7-9-23(19)30)15-24(21)36(28(38)32-26)27-31-10-11-34(27)17(2)3;1-5-24(36)33-10-11-34(17(4)14-33)26-20-12-21(29)19(18-8-6-7-9-22(18)30)13-23(20)35(28(37)32-26)27-25(16(2)3)31-15-38-27;1-6-24(32)29-11-12-30(18(5)15-29)25-20-14-21(27)17(4)13-23(20)31(26(33)28-25)22-10-8-7-9-19(22)16(2)3/h6-12,15,17,19,39H,1,13-14,16H2,2-5H3;5-11,14-15,17-18H,1,12-13,16H2,2-4H3;5-9,12-13,15-17H,1,10-11,14H2,2-4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3/t19-;18-;17-;18-/m0000/s1.
What are the key properties of 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one?
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one has a molecular weight of 2128.17 g/mol, XLogP of 20.79, 19 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(1-propan-2-ylimidazol-2-yl)quinazolin-2-one;6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)quinazolin-2-one;6-chloro-7-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)quinazolin-2-one is sourced from PubChem (CID 159119243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).