7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

C111H139F2N33O8 — CID 158529876

About 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one

7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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 158529876) has the molecular formula C111H139F2N33O8 and a molecular weight of 2101.55 g/mol. Its IUPAC name is 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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: 158529876
• Molecular Formula: C111H139F2N33O8
• Molecular Weight: 2101.55 g/mol
• Exact Mass: 2100.15
• IUPAC Name: 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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(N(C)CCN(C)C)nc3c(=O)n(-c4c(N)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(=O)n(-c4c(N)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(-c4c(C)cccc4N)c(C)cc23)CC1
• InChI: InChI=1S/C30H37N9O2.C29H38N8O2.C26H31FN8O2.C26H33FN8O2/c1-6-25(40)36-11-13-37(14-12-36)28-22-15-20(5)39(27-19(4)9-10-24-23(27)16-31-34-24)29(41)26(22)32-30(33-28)38-17-21(18-38)35(7-2)8-3;1-6-24(38)34-12-14-35(15-13-34)27-22-16-20(5)37(26-19(4)10-9-11-23(26)30)28(39)25(22)31-29(32-27)36-17-21(18-36)33(7-2)8-3;1-5-21(36)32-9-11-33(12-10-32)24-18-13-16(2)35(23-19(27)7-6-8-20(23)28)25(37)22(18)29-26(30-24)34-14-17(15-34)31(3)4;1-6-21(36)33-12-14-34(15-13-33)24-18-16-17(2)35(23-19(27)8-7-9-20(23)28)25(37)22(18)29-26(30-24)32(5)11-10-31(3)4/h6,9-10,15-16,21H,1,7-8,11-14,17-18H2,2-5H3,(H,31,34);6,9-11,16,21H,1,7-8,12-15,17-18,30H2,2-5H3;5-8,13,17H,1,9-12,14-15,28H2,2-4H3;6-9,16H,1,10-15,28H2,2-5H3
• InChIKey: HNFQQZGDNRTHNW-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 417.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2101.55
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one (CID 158529876) is 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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(N(C)CCN(C)C)nc3c(=O)n(-c4c(N)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(C)C)C3)nc3c(=O)n(-c4c(N)cccc4F)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)cc23)CC1.C=CC(=O)N1CCN(c2nc(N3CC(N(CC)CC)C3)nc3c(=O)n(-c4c(C)cccc4N)c(C)cc23)CC1.

What is the InChIKey of 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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 HNFQQZGDNRTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N9O2.C29H38N8O2.C26H31FN8O2.C26H33FN8O2/c1-6-25(40)36-11-13-37(14-12-36)28-22-15-20(5)39(27-19(4)9-10-24-23(27)16-31-34-24)29(41)26(22)32-30(33-28)38-17-21(18-38)35(7-2)8-3;1-6-24(38)34-12-14-35(15-13-34)27-22-16-20(5)37(26-19(4)10-9-11-23(26)30)28(39)25(22)31-29(32-27)36-17-21(18-36)33(7-2)8-3;1-5-21(36)32-9-11-33(12-10-32)24-18-13-16(2)35(23-19(27)7-6-8-20(23)28)25(37)22(18)29-26(30-24)34-14-17(15-34)31(3)4;1-6-21(36)33-12-14-34(15-13-33)24-18-16-17(2)35(23-19(27)8-7-9-20(23)28)25(37)22(18)29-26(30-24)32(5)11-10-31(3)4/h6,9-10,15-16,21H,1,7-8,11-14,17-18H2,2-5H3,(H,31,34);6,9-11,16,21H,1,7-8,12-15,17-18,30H2,2-5H3;5-8,13,17H,1,9-12,14-15,28H2,2-4H3;6-9,16H,1,10-15,28H2,2-5H3.

What are the key properties of 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-6-methyl-7-(5-methyl-1H-indazol-4-yl)-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one?

7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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 2101.55 g/mol, XLogP of 8.02, 26 rotatable bonds, 4 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-amino-6-fluorophenyl)-2-[3-(dimethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-fluorophenyl)-2-[2-(dimethylamino)ethyl-methylamino]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;7-(2-amino-6-methylphenyl)-2-[3-(diethylamino)azetidin-1-yl]-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;2-[3-(diethylamino)azetidin-1-yl]-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 158529876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).