7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one

C60H60BCl3F2N10O8 — CID 157484104

IUPAC7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1.OB(O)c1c(O)cccc1Cl
InChIInChI=1S/C30H29ClFN5O3.C24H25ClFN5O2.C6H6BClO3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-22(32)27(26-21(31)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3;1-5-20(32)29-10-11-30(15(4)13-29)22-17-12-18(26)21(25)27-23(17)31(24(33)28-22)19-9-7-6-8-16(19)14(2)3;8-4-2-1-3-5(9)6(4)7(10)11/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3;5-9,12,14-15H,1,10-11,13H2,2-4H3;1-3,9-11H/t18-;15-;/m00./s1
InChIKeyBWMSTCPXXQJJEV-SVLZSBBLSA-N
MW1204.37 g/mol
LogP8.94
Rot. Bonds10

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

7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 157484104) has the molecular formula C60H60BCl3F2N10O8 and a molecular weight of 1204.37 g/mol. Its IUPAC name is 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
PubChem CID157484104
Molecular FormulaC60H60BCl3F2N10O8
Molecular Weight1204.37 g/mol
Exact Mass1202.37
IUPAC Name7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
SMILESC=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1.OB(O)c1c(O)cccc1Cl
InChIInChI=1S/C30H29ClFN5O3.C24H25ClFN5O2.C6H6BClO3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-22(32)27(26-21(31)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3;1-5-20(32)29-10-11-30(15(4)13-29)22-17-12-18(26)21(25)27-23(17)31(24(33)28-22)19-9-7-6-8-16(19)14(2)3;8-4-2-1-3-5(9)6(4)7(10)11/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3;5-9,12,14-15H,1,10-11,13H2,2-4H3;1-3,9-11H/t18-;15-;/m00./s1
InChIKeyBWMSTCPXXQJJEV-SVLZSBBLSA-N
XLogP8.94
TPSA223.58 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001204.37
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

7-(2-chloro-6-hydroxyphenyl)-6-fluoro-1-(2-methyl-6-propan-2-ylphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 146235217
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146254395
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-[2-(1-hydroxyethyl)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one
CID 170168176
16,19-difluoro-8,11-dimethyl-22-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-3-propan-2-yl-1,8,11,23,26-pentazapentacyclo[16.6.2.02,7.012,17.021,25]hexacosa-2,4,6,12(17),13,15,18,20,22,25-decaen-24-one
CID 164773393
6-chloro-7-(3-fluoro-5-methyl-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157273731
6-chloro-7-(2-fluoro-6-hydroxyphenyl)-1-(2-methylphenyl)-4-(2-methyl-4-prop-2-enoylpiperazin-1-yl)pyrido[2,3-d]pyrimidin-2-one
CID 170281586
6-chloro-7-(3-fluorophenoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254503
6-chloro-7-(3-fluoro-2-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146254340
7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pteridin-2-one
CID 140956845
6-chloro-7-(1,3-dimethylpyrrol-2-yl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 157239095
6-chloro-7-[2-(difluoromethoxy)phenyl]-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one
CID 146235049
6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)-7-(1H-pyrrol-2-yl)pyrido[2,3-d]pyrimidin-2-one
CID 146234956

Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one (CID 157484104) is 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4Cl)c(F)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(Cl)c(F)cc23)[C@@H](C)C1.OB(O)c1c(O)cccc1Cl.
What is the InChIKey of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is BWMSTCPXXQJJEV-SVLZSBBLSA-N. The full InChI is InChI=1S/C30H29ClFN5O3.C24H25ClFN5O2.C6H6BClO3/c1-5-25(39)35-13-14-36(18(4)16-35)28-20-15-22(32)27(26-21(31)10-8-12-24(26)38)33-29(20)37(30(40)34-28)23-11-7-6-9-19(23)17(2)3;1-5-20(32)29-10-11-30(15(4)13-29)22-17-12-18(26)21(25)27-23(17)31(24(33)28-22)19-9-7-6-8-16(19)14(2)3;8-4-2-1-3-5(9)6(4)7(10)11/h5-12,15,17-18,38H,1,13-14,16H2,2-4H3;5-9,12,14-15H,1,10-11,13H2,2-4H3;1-3,9-11H/t18-;15-;/m00./s1.
What are the key properties of 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one?
7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1204.37 g/mol, XLogP of 8.94, 10 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;(2-chloro-6-hydroxyphenyl)boronic acid;7-(2-chloro-6-hydroxyphenyl)-6-fluoro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 157484104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).