7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

C94H102FN25O11 — CID 159235704

About 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (PubChem CID 159235704) has the molecular formula C94H102FN25O11 and a molecular weight of 1777.01 g/mol. Its IUPAC name is 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.

Molecular Properties

• Compound Name: 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
• PubChem CID: 159235704
• Molecular Formula: C94H102FN25O11
• Molecular Weight: 1777.01 g/mol
• Exact Mass: 1775.82
• IUPAC Name: 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one
• SMILES: C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc(N)c4C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)cccc4O)c(C)cc23)CC1
• InChI: InChI=1S/C26H30FN7O4.C23H23N7O2.C23H26N6O2.C22H23N5O3/c1-5-20(36)32-11-13-33(14-12-32)24-17-15-16(2)34(23-18(27)7-6-8-19(23)35)25(38)22(17)29-26(30-24)28-10-9-21(37)31(3)4;1-4-19(31)28-7-9-29(10-8-28)22-16-11-15(3)30(23(32)20(16)24-13-25-22)21-14(2)5-6-18-17(21)12-26-27-18;1-5-19(30)27-8-10-28(11-9-27)22-17-12-15(3)29(23(31)20(17)25-13-26-22)21-14(2)6-7-18(24)16(21)4;1-4-18(29)25-8-10-26(11-9-25)21-16-12-15(3)27(22(30)19(16)23-13-24-21)20-14(2)6-5-7-17(20)28/h5-8,15,35H,1,9-14H2,2-4H3,(H,28,29,30);4-6,11-13H,1,7-10H2,2-3H3,(H,26,27);5-7,12-13H,1,8-11,24H2,2-4H3;4-7,12-13,28H,1,8-11H2,2-3H3
• InChIKey: KTLFRMPXGUZTOZ-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 412.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1777.01
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?

The IUPAC name of 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (CID 159235704) is 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one.

What is the SMILES notation for 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?

The canonical SMILES for 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is C=CC(=O)N1CCN(c2nc(NCCC(=O)N(C)C)nc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc(N)c4C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)cccc4O)c(C)cc23)CC1.

What is the InChIKey of 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?

The InChIKey is KTLFRMPXGUZTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O4.C23H23N7O2.C23H26N6O2.C22H23N5O3/c1-5-20(36)32-11-13-33(14-12-32)24-17-15-16(2)34(23-18(27)7-6-8-19(23)35)25(38)22(17)29-26(30-24)28-10-9-21(37)31(3)4;1-4-19(31)28-7-9-29(10-8-28)22-16-11-15(3)30(23(32)20(16)24-13-25-22)21-14(2)5-6-18-17(21)12-26-27-18;1-5-19(30)27-8-10-28(11-9-27)22-17-12-15(3)29(23(31)20(17)25-13-26-22)21-14(2)6-7-18(24)16(21)4;1-4-18(29)25-8-10-26(11-9-25)21-16-12-15(3)27(22(30)19(16)23-13-24-21)20-14(2)6-5-7-17(20)28/h5-8,15,35H,1,9-14H2,2-4H3,(H,28,29,30);4-6,11-13H,1,7-10H2,2-3H3,(H,26,27);5-7,12-13H,1,8-11,24H2,2-4H3;4-7,12-13,28H,1,8-11H2,2-3H3.

What are the key properties of 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?

7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one has a molecular weight of 1777.01 g/mol, XLogP of 7.83, 16 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-amino-2,6-dimethylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;3-[[7-(2-fluoro-6-hydroxyphenyl)-6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-2-yl]amino]-N,N-dimethylpropanamide;7-(2-hydroxy-6-methylphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one is sourced from PubChem (CID 159235704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).