8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one

C87H87FN30O9 — CID 160718949

About 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one

8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 160718949) has the molecular formula C87H87FN30O9 and a molecular weight of 1715.85 g/mol. Its IUPAC name is 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one
• PubChem CID: 160718949
• Molecular Formula: C87H87FN30O9
• Molecular Weight: 1715.85 g/mol
• Exact Mass: 1714.73
• IUPAC Name: 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)cnc23)CC1.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)cnc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(=O)n(-c4c(O)cccc4F)cnc23)C[C@H]1C
• InChI: InChI=1S/C23H24N8O2.C22H22N8O2.C21H21FN6O3.C21H20N8O2/c1-5-18(32)29-9-15(4)30(10-14(29)3)22-19-20(24-11-25-22)23(33)31(12-26-19)21-13(2)6-7-17-16(21)8-27-28-17;1-4-17(31)28-7-9-29(10-8-28)21-18-19(23-12-24-21)22(32)30(14(3)26-18)20-13(2)5-6-16-15(20)11-25-27-16;1-4-16(30)26-8-13(3)27(9-12(26)2)20-17-18(23-10-24-20)21(31)28(11-25-17)19-14(22)6-5-7-15(19)29;1-3-16(30)27-6-8-28(9-7-27)20-17-18(22-11-23-20)21(31)29(12-24-17)19-13(2)4-5-15-14(19)10-25-26-15/h5-8,11-12,14-15H,1,9-10H2,2-4H3,(H,27,28);4-6,11-12H,1,7-10H2,2-3H3,(H,25,27);4-7,10-13,29H,1,8-9H2,2-3H3;3-5,10-12H,1,6-9H2,2H3,(H,25,26)/t14-,15+;;12-,13+;/m1.1./s1
• InChIKey: RSVPDACSSDZSLR-IKYNAHLXSA-N
• XLogP: 6.30
• TPSA: 443.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 12
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.85
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one?

The IUPAC name of 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one (CID 160718949) is 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one.

What is the SMILES notation for 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one?

The canonical SMILES for 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one is C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)c(C)nc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)cnc23)CC1.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(=O)n(-c4c(C)ccc5[nH]ncc45)cnc23)C[C@H]1C.C=CC(=O)N1C[C@H](C)N(c2ncnc3c(=O)n(-c4c(O)cccc4F)cnc23)C[C@H]1C.

What is the InChIKey of 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one?

The InChIKey is RSVPDACSSDZSLR-IKYNAHLXSA-N. The full InChI is InChI=1S/C23H24N8O2.C22H22N8O2.C21H21FN6O3.C21H20N8O2/c1-5-18(32)29-9-15(4)30(10-14(29)3)22-19-20(24-11-25-22)23(33)31(12-26-19)21-13(2)6-7-17-16(21)8-27-28-17;1-4-17(31)28-7-9-29(10-8-28)21-18-19(23-12-24-21)22(32)30(14(3)26-18)20-13(2)5-6-16-15(20)11-25-27-16;1-4-16(30)26-8-13(3)27(9-12(26)2)20-17-18(23-10-24-20)21(31)28(11-25-17)19-14(22)6-5-7-15(19)29;1-3-16(30)27-6-8-28(9-7-27)20-17-18(22-11-23-20)21(31)29(12-24-17)19-13(2)4-5-15-14(19)10-25-26-15/h5-8,11-12,14-15H,1,9-10H2,2-4H3,(H,27,28);4-6,11-12H,1,7-10H2,2-3H3,(H,25,27);4-7,10-13,29H,1,8-9H2,2-3H3;3-5,10-12H,1,6-9H2,2H3,(H,25,26)/t14-,15+;;12-,13+;/m1.1./s1.

What are the key properties of 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one?

8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 1715.85 g/mol, XLogP of 6.30, 12 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(2-fluoro-6-hydroxyphenyl)pyrimido[5,4-d]pyrimidin-4-one;8-[(2S,5R)-2,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-3-(5-methyl-1H-indazol-4-yl)pyrimido[5,4-d]pyrimidin-4-one;3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one;2-methyl-3-(5-methyl-1H-indazol-4-yl)-8-(4-prop-2-enoylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 160718949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).