1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one

C206H210Cl5F7N42O17S — CID 158055386

IUPAC1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
SMILESC=CC(=O)N1CCN(C=NC(=O)N(c2ccc(Cl)c(-c3c(O)cccc3F)n2)c2scnc2C(C)C)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ncnc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)nc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)nc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3.C31H32FN5O3.C30H30ClFN6O2.C30H31FN6O2.C29H29ClFN7O2.C28H29ClFN7O2.C27H28ClFN6O3S/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5;1-6-26(39)35-14-15-36(20(5)17-35)29-22-16-19(4)28(27-23(32)11-9-13-25(27)38)33-30(22)37(31(40)34-29)24-12-8-7-10-21(24)18(2)3;1-6-23(39)36-15-16-37(18(2)17-36)27-25-28(34-24(26(31)33-25)19-11-7-9-13-21(19)32)38(29(40)35-27)22-14-10-8-12-20(22)30(3,4)5;1-6-25(38)35-15-16-36(19(4)17-35)28-27-29(33-26(20(5)32-27)22-12-7-9-13-23(22)31)37(30(39)34-28)24-14-10-8-11-21(24)18(2)3;1-5-22-26(23(6-2)33-16-32-22)38-28-19(14-20(30)25(34-28)18-10-8-9-11-21(18)31)27(35-29(38)40)37-13-12-36(15-17(37)4)24(39)7-3;1-6-23(38)34-11-12-35(18(5)15-34)25-20-13-21(29)24(19-9-7-8-10-22(19)30)32-26(20)36(28(39)33-25)27-17(4)14-31-37(27)16(2)3;1-5-22(37)33-11-12-34(17(4)13-33)14-30-27(38)35(26-24(16(2)3)31-15-39-26)21-10-9-18(28)25(32-21)23-19(29)7-6-8-20(23)36/h6-13,16,18,39H,1,14-15,17H2,2-5H3;6-13,16,18,20,38H,1,14-15,17H2,2-5H3;6-14,18H,1,15-17H2,2-5H3;6-14,18-19H,1,15-17H2,2-5H3;7-11,14,16-17H,3,5-6,12-13,15H2,1-2,4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3;5-10,14-17,36H,1,11-13H2,2-4H3/t18-;20-;18-;19-;17-;18-;17-/m0000000/s1
InChIKeyFJZHNWPYHJFZJL-NDWJCDLFSA-N
MW3888.54 g/mol
LogP34.97
Rot. Bonds35

About 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one

1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one (PubChem CID 158055386) has the molecular formula C206H210Cl5F7N42O17S and a molecular weight of 3888.54 g/mol. Its IUPAC name is 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one.

Molecular Properties

Compound Name1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
PubChem CID158055386
Molecular FormulaC206H210Cl5F7N42O17S
Molecular Weight3888.54 g/mol
Exact Mass3883.49
IUPAC Name1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
SMILESC=CC(=O)N1CCN(C=NC(=O)N(c2ccc(Cl)c(-c3c(O)cccc3F)n2)c2scnc2C(C)C)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ncnc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)nc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)nc23)[C@@H](C)C1
InChIInChI=1S/C31H31ClFN5O3.C31H32FN5O3.C30H30ClFN6O2.C30H31FN6O2.C29H29ClFN7O2.C28H29ClFN7O2.C27H28ClFN6O3S/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5;1-6-26(39)35-14-15-36(20(5)17-35)29-22-16-19(4)28(27-23(32)11-9-13-25(27)38)33-30(22)37(31(40)34-29)24-12-8-7-10-21(24)18(2)3;1-6-23(39)36-15-16-37(18(2)17-36)27-25-28(34-24(26(31)33-25)19-11-7-9-13-21(19)32)38(29(40)35-27)22-14-10-8-12-20(22)30(3,4)5;1-6-25(38)35-15-16-36(19(4)17-35)28-27-29(33-26(20(5)32-27)22-12-7-9-13-23(22)31)37(30(39)34-28)24-14-10-8-11-21(24)18(2)3;1-5-22-26(23(6-2)33-16-32-22)38-28-19(14-20(30)25(34-28)18-10-8-9-11-21(18)31)27(35-29(38)40)37-13-12-36(15-17(37)4)24(39)7-3;1-6-23(38)34-11-12-35(18(5)15-34)25-20-13-21(29)24(19-9-7-8-10-22(19)30)32-26(20)36(28(39)33-25)27-17(4)14-31-37(27)16(2)3;1-5-22(37)33-11-12-34(17(4)13-33)14-30-27(38)35(26-24(16(2)3)31-15-39-26)21-10-9-18(28)25(32-21)23-19(29)7-6-8-20(23)36/h6-13,16,18,39H,1,14-15,17H2,2-5H3;6-13,16,18,20,38H,1,14-15,17H2,2-5H3;6-14,18H,1,15-17H2,2-5H3;6-14,18-19H,1,15-17H2,2-5H3;7-11,14,16-17H,3,5-6,12-13,15H2,1-2,4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3;5-10,14-17,36H,1,11-13H2,2-4H3/t18-;20-;18-;19-;17-;18-;17-/m0000000/s1
InChIKeyFJZHNWPYHJFZJL-NDWJCDLFSA-N
XLogP34.97
TPSA640.05 Ų
H-Bond Donors3
H-Bond Acceptors50
Rotatable Bonds35
Heavy Atoms278
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003888.54
LogP ≤ 534.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1050

Analyze 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?
The IUPAC name of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one (CID 158055386) is 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one.
What is the SMILES notation for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?
The canonical SMILES for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one is C=CC(=O)N1CCN(C=NC(=O)N(c2ccc(Cl)c(-c3c(O)cccc3F)n2)c2scnc2C(C)C)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)cnn3C(C)C)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3c(CC)ncnc3CC)c3nc(-c4ccccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)(C)C)c3nc(-c4ccccc4F)c(Cl)nc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(C)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4ccccc4F)c(C)nc23)[C@@H](C)C1.
What is the InChIKey of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?
The InChIKey is FJZHNWPYHJFZJL-NDWJCDLFSA-N. The full InChI is InChI=1S/C31H31ClFN5O3.C31H32FN5O3.C30H30ClFN6O2.C30H31FN6O2.C29H29ClFN7O2.C28H29ClFN7O2.C27H28ClFN6O3S/c1-6-25(40)36-14-15-37(18(2)17-36)28-19-16-21(32)27(26-22(33)11-9-13-24(26)39)34-29(19)38(30(41)35-28)23-12-8-7-10-20(23)31(3,4)5;1-6-26(39)35-14-15-36(20(5)17-35)29-22-16-19(4)28(27-23(32)11-9-13-25(27)38)33-30(22)37(31(40)34-29)24-12-8-7-10-21(24)18(2)3;1-6-23(39)36-15-16-37(18(2)17-36)27-25-28(34-24(26(31)33-25)19-11-7-9-13-21(19)32)38(29(40)35-27)22-14-10-8-12-20(22)30(3,4)5;1-6-25(38)35-15-16-36(19(4)17-35)28-27-29(33-26(20(5)32-27)22-12-7-9-13-23(22)31)37(30(39)34-28)24-14-10-8-11-21(24)18(2)3;1-5-22-26(23(6-2)33-16-32-22)38-28-19(14-20(30)25(34-28)18-10-8-9-11-21(18)31)27(35-29(38)40)37-13-12-36(15-17(37)4)24(39)7-3;1-6-23(38)34-11-12-35(18(5)15-34)25-20-13-21(29)24(19-9-7-8-10-22(19)30)32-26(20)36(28(39)33-25)27-17(4)14-31-37(27)16(2)3;1-5-22(37)33-11-12-34(17(4)13-33)14-30-27(38)35(26-24(16(2)3)31-15-39-26)21-10-9-18(28)25(32-21)23-19(29)7-6-8-20(23)36/h6-13,16,18,39H,1,14-15,17H2,2-5H3;6-13,16,18,20,38H,1,14-15,17H2,2-5H3;6-14,18H,1,15-17H2,2-5H3;6-14,18-19H,1,15-17H2,2-5H3;7-11,14,16-17H,3,5-6,12-13,15H2,1-2,4H3;6-10,13-14,16,18H,1,11-12,15H2,2-5H3;5-10,14-17,36H,1,11-13H2,2-4H3/t18-;20-;18-;19-;17-;18-;17-/m0000000/s1.
What are the key properties of 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one?
1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one has a molecular weight of 3888.54 g/mol, XLogP of 34.97, 35 rotatable bonds, 3 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylphenyl)-6-chloro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-(2-tert-butylphenyl)-6-chloro-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pteridin-2-one;6-chloro-1-(4,6-diethylpyrimidin-5-yl)-7-(2-fluorophenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;1-[5-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-pyridinyl]-3-[[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]methylidene]-1-(4-propan-2-yl-1,3-thiazol-5-yl)urea;6-chloro-7-(2-fluorophenyl)-1-(4-methyl-1-propan-2-ylpyrazol-5-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;7-(2-fluorophenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one is sourced from PubChem (CID 158055386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).