2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

C111H95F2N35O5 — CID 159333518

About 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 159333518) has the molecular formula C111H95F2N35O5 and a molecular weight of 2037.22 g/mol. Its IUPAC name is 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 159333518
• Molecular Formula: C111H95F2N35O5
• Molecular Weight: 2037.22 g/mol
• Exact Mass: 2035.82
• IUPAC Name: 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
• SMILES: Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3CN)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)nc2nccc(C)c2c1=O
• InChI: InChI=1S/C28H24FN9O.2C28H25N9O.C27H21FN8O2/c1-15-5-3-4-6-20(15)38-21(35-26-22(28(38)39)16(2)9-10-32-26)13-37-27-23(25(31)33-14-34-27)24(36-37)19-8-7-18(29)11-17(19)12-30;1-16-7-3-6-10-20(16)37-21(34-26-22(28(37)38)17(2)11-12-31-26)14-36-27-23(25(30)32-15-33-27)24(35-36)19-9-5-4-8-18(19)13-29;1-16-6-3-4-9-20(16)37-21(34-26-22(28(37)38)17(2)10-11-31-26)14-36-27-23(25(30)32-15-33-27)24(35-36)19-8-5-7-18(12-19)13-29;1-14-5-3-4-6-19(14)36-20(33-25-21(27(36)38)15(2)7-8-30-25)12-35-26-22(24(29)31-13-32-26)23(34-35)16-9-17(28)11-18(37)10-16/h3-11,14H,12-13,30H2,1-2H3,(H2,31,33,34);2*3-12,15H,13-14,29H2,1-2H3,(H2,30,32,33);3-11,13,37H,12H2,1-2H3,(H2,29,31,32)
• InChIKey: LFFXHUWKXMRTOF-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 567.89 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 19
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2037.22
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

The IUPAC name of 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one (CID 159333518) is 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

The canonical SMILES for 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one is Cc1ccccc1-n1c(Cn2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccc(F)cc3CN)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3cccc(CN)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(-c3ccccc3CN)c3c(N)ncnc32)nc2nccc(C)c2c1=O.

What is the InChIKey of 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is LFFXHUWKXMRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN9O.2C28H25N9O.C27H21FN8O2/c1-15-5-3-4-6-20(15)38-21(35-26-22(28(38)39)16(2)9-10-32-26)13-37-27-23(25(31)33-14-34-27)24(36-37)19-8-7-18(29)11-17(19)12-30;1-16-7-3-6-10-20(16)37-21(34-26-22(28(37)38)17(2)11-12-31-26)14-36-27-23(25(30)32-15-33-27)24(35-36)19-9-5-4-8-18(19)13-29;1-16-6-3-4-9-20(16)37-21(34-26-22(28(37)38)17(2)10-11-31-26)14-36-27-23(25(30)32-15-33-27)24(35-36)19-8-5-7-18(12-19)13-29;1-14-5-3-4-6-19(14)36-20(33-25-21(27(36)38)15(2)7-8-30-25)12-35-26-22(24(29)31-13-32-26)23(34-35)16-9-17(28)11-18(37)10-16/h3-11,14H,12-13,30H2,1-2H3,(H2,31,33,34);2*3-12,15H,13-14,29H2,1-2H3,(H2,30,32,33);3-11,13,37H,12H2,1-2H3,(H2,29,31,32).

What are the key properties of 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 2037.22 g/mol, XLogP of 13.70, 19 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-[2-(aminomethyl)-4-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[2-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-[3-(aminomethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one;2-[[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159333518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).