2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

C101H81F2IN32O6 — CID 160707738

About 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one

2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one (PubChem CID 160707738) has the molecular formula C101H81F2IN32O6 and a molecular weight of 2003.88 g/mol. Its IUPAC name is 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one
• PubChem CID: 160707738
• Molecular Formula: C101H81F2IN32O6
• Molecular Weight: 2003.88 g/mol
• Exact Mass: 2002.60
• IUPAC Name: 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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)c(O)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2nccc(C)c2c1=O
• InChI: InChI=1S/2C27H21FN8O2.C26H22N8O.C21H17IN8O/c1-14-5-3-4-6-19(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;1-14-5-3-4-6-18(14)36-20(33-25-21(27(36)38)15(2)9-10-30-25)12-35-26-22(24(29)31-13-32-26)23(34-35)16-7-8-17(28)19(37)11-16;1-15-5-3-4-6-19(15)34-20(31-24-21(26(34)35)16(2)11-12-28-24)13-33-25-22(23(27)29-14-30-25)18(32-33)10-9-17-7-8-17;1-11-5-3-4-6-13(11)30-14(27-19-15(21(30)31)12(2)7-8-24-19)9-29-20-16(17(22)28-29)18(23)25-10-26-20/h2*3-11,13,37H,12H2,1-2H3,(H2,29,31,32);3-6,11-12,14,17H,7-8,13H2,1-2H3,(H2,27,29,30);3-8,10H,9H2,1-2H3,(H2,23,25,26)
• InChIKey: RRLHSVLZWMNFPT-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 510.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 38
• Rotatable Bonds: 14
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2003.88
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one (CID 160707738) is 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[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)c(O)c3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(C#CC3CC3)c3c(N)ncnc32)nc2nccc(C)c2c1=O.Cc1ccccc1-n1c(Cn2nc(I)c3c(N)ncnc32)nc2nccc(C)c2c1=O.

What is the InChIKey of 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

The InChIKey is RRLHSVLZWMNFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H21FN8O2.C26H22N8O.C21H17IN8O/c1-14-5-3-4-6-19(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;1-14-5-3-4-6-18(14)36-20(33-25-21(27(36)38)15(2)9-10-30-25)12-35-26-22(24(29)31-13-32-26)23(34-35)16-7-8-17(28)19(37)11-16;1-15-5-3-4-6-19(15)34-20(31-24-21(26(34)35)16(2)11-12-28-24)13-33-25-22(23(27)29-14-30-25)18(32-33)10-9-17-7-8-17;1-11-5-3-4-6-13(11)30-14(27-19-15(21(30)31)12(2)7-8-24-19)9-29-20-16(17(22)28-29)18(23)25-10-26-20/h2*3-11,13,37H,12H2,1-2H3,(H2,29,31,32);3-6,11-12,14,17H,7-8,13H2,1-2H3,(H2,27,29,30);3-8,10H,9H2,1-2H3,(H2,23,25,26).

What are the key properties of 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one?

2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 2003.88 g/mol, XLogP of 13.06, 14 rotatable bonds, 6 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-amino-3-(2-cyclopropylethynyl)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-(4-fluoro-3-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-iodopyrazolo[3,4-d]pyrimidin-1-yl)methyl]-5-methyl-3-(2-methylphenyl)pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 160707738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).