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

C92H89Cl2F3N20O7S — CID 159564282

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

7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (PubChem CID 159564282) has the molecular formula C92H89Cl2F3N20O7S and a molecular weight of 1746.82 g/mol. Its IUPAC name is 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
• PubChem CID: 159564282
• Molecular Formula: C92H89Cl2F3N20O7S
• Molecular Weight: 1746.82 g/mol
• Exact Mass: 1744.63
• IUPAC Name: 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one
• SMILES: C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5c4C=NC5)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4nc(N)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1
• InChI: InChI=1S/C33H32ClN7O2.C32H31ClFN7O2.C27H26F2N6O3S/c1-5-28(42)39-14-15-40(20(4)18-39)31-24-17-25(34)30(29-23-12-7-6-10-21(23)16-27(35)36-29)37-32(24)41(33(43)38-31)26-13-9-8-11-22(26)19(2)3;1-6-25(42)39-11-12-40(19(5)16-39)30-21-13-23(33)28(26-22-15-35-14-20(22)7-8-24(26)34)37-31(21)41(32(43)38-30)29-18(4)9-10-36-27(29)17(2)3;1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-18(29)23(21-17(28)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-13,16-17,19-20H,1,14-15,18H2,2-4H3,(H2,35,36);6-10,13,15,17,19H,1,11-12,14,16H2,2-5H3;5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t20-;19-;15-/m000/s1
• InChIKey: MGZWNENDZOWPKH-OMLVPJRESA-N
• XLogP: 15.04
• TPSA: 311.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.82
LogP ≤ 5	15.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The IUPAC name of 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one (CID 159564282) is 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one.

What is the SMILES notation for 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The canonical SMILES for 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)ccc5c4C=NC5)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4nc(N)cc5ccccc45)c(Cl)cc23)[C@@H](C)C1.C=CC(=O)N1CCN(c2nc(=O)n(-c3scnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)[C@@H](C)C1.

What is the InChIKey of 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?

The InChIKey is MGZWNENDZOWPKH-OMLVPJRESA-N. The full InChI is InChI=1S/C33H32ClN7O2.C32H31ClFN7O2.C27H26F2N6O3S/c1-5-28(42)39-14-15-40(20(4)18-39)31-24-17-25(34)30(29-23-12-7-6-10-21(23)16-27(35)36-29)37-32(24)41(33(43)38-31)26-13-9-8-11-22(26)19(2)3;1-6-25(42)39-11-12-40(19(5)16-39)30-21-13-23(33)28(26-22-15-35-14-20(22)7-8-24(26)34)37-31(21)41(32(43)38-30)29-18(4)9-10-36-27(29)17(2)3;1-5-20(37)33-9-10-34(15(4)12-33)24-16-11-18(29)23(21-17(28)7-6-8-19(21)36)31-25(16)35(27(38)32-24)26-22(14(2)3)30-13-39-26/h5-13,16-17,19-20H,1,14-15,18H2,2-4H3,(H2,35,36);6-10,13,15,17,19H,1,11-12,14,16H2,2-5H3;5-8,11,13-15,36H,1,9-10,12H2,2-4H3/t20-;19-;15-/m000/s1.

What are the key properties of 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one?

7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 1746.82 g/mol, XLogP of 15.04, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-aminoisoquinolin-1-yl)-6-chloro-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(2-propan-2-ylphenyl)pyrido[2,3-d]pyrimidin-2-one;6-chloro-7-(5-fluoro-1H-isoindol-4-yl)-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]pyrido[2,3-d]pyrimidin-2-one;6-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-1-(4-propan-2-yl-1,3-thiazol-5-yl)pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 159564282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).