7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)

C69H70F3N17O11 — CID 163881962

About 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate) (PubChem CID 163881962) has the molecular formula C69H70F3N17O11 and a molecular weight of 1370.42 g/mol. Its IUPAC name is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate).

Molecular Properties

• Compound Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
• PubChem CID: 163881962
• Molecular Formula: C69H70F3N17O11
• Molecular Weight: 1370.42 g/mol
• Exact Mass: 1369.54
• IUPAC Name: 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)
• SMILES: C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC(=O)N(C)C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC(=O)N(C)C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1
• InChI: InChI=1S/2C24H25FN6O4.C21H20FN5O3/c2*1-5-19(32)29-9-11-30(12-10-29)22-16-13-15(2)31(23(33)20(16)26-14-27-22)21-17(25)7-6-8-18(21)35-24(34)28(3)4;1-3-17(29)25-7-9-26(10-8-25)20-14-11-13(2)27(21(30)18(14)23-12-24-20)19-15(22)5-4-6-16(19)28/h2*5-8,13-14H,1,9-12H2,2-4H3;3-6,11-12,28H,1,7-10H2,2H3
• InChIKey: PUADAEBFWRMHNQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 293.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 23
• Rotatable Bonds: 11
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.42
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)?

The IUPAC name of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate) (CID 163881962) is 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate).

What is the SMILES notation for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)?

The canonical SMILES for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate) is C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC(=O)N(C)C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(F)cccc4OC(=O)N(C)C)c(C)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(=O)n(-c4c(O)cccc4F)c(C)cc23)CC1.

What is the InChIKey of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)?

The InChIKey is PUADAEBFWRMHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H25FN6O4.C21H20FN5O3/c2*1-5-19(32)29-9-11-30(12-10-29)22-16-13-15(2)31(23(33)20(16)26-14-27-22)21-17(25)7-6-8-18(21)35-24(34)28(3)4;1-3-17(29)25-7-9-26(10-8-25)20-14-11-13(2)27(21(30)18(14)23-12-24-20)19-15(22)5-4-6-16(19)28/h2*5-8,13-14H,1,9-12H2,2-4H3;3-6,11-12,28H,1,7-10H2,2H3.

What are the key properties of 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate)?

7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate) has a molecular weight of 1370.42 g/mol, XLogP of 6.01, 11 rotatable bonds, 1 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-fluoro-6-hydroxyphenyl)-6-methyl-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-8-one;bis([3-fluoro-2-[6-methyl-8-oxo-4-(4-prop-2-enoylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-7-yl]phenyl] N,N-dimethylcarbamate) is sourced from PubChem (CID 163881962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).