N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

C49H47F5N12O5 — CID 158730398

About N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide

N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (PubChem CID 158730398) has the molecular formula C49H47F5N12O5 and a molecular weight of 978.98 g/mol. Its IUPAC name is N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• PubChem CID: 158730398
• Molecular Formula: C49H47F5N12O5
• Molecular Weight: 978.98 g/mol
• Exact Mass: 978.37
• IUPAC Name: N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide
• SMILES: COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCC(C)(O)CC3)c3ncnc(N)c23)cc1.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C27H29FN6O3.C22H18F4N6O2/c1-27(36)11-9-19(10-12-27)34-25-22(24(29)31-15-32-25)23(33-34)17-5-3-16(4-6-17)14-30-26(35)20-13-18(28)7-8-21(20)37-2;1-34-16-7-6-14(23)8-15(16)21(33)28-9-12-2-4-13(5-3-12)18-17-19(27)29-11-30-20(17)32(31-18)10-22(24,25)26/h3-8,13,15,19,36H,9-12,14H2,1-2H3,(H,30,35)(H2,29,31,32);2-8,11H,9-10H2,1H3,(H,28,33)(H2,27,29,30)
• InChIKey: ILAHRIAYCKLEQA-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 236.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	978.98
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The IUPAC name of N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide (CID 158730398) is N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide.

What is the SMILES notation for N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The canonical SMILES for N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(C3CCC(C)(O)CC3)c3ncnc(N)c23)cc1.COc1ccc(F)cc1C(=O)NCc1ccc(-c2nn(CC(F)(F)F)c3ncnc(N)c23)cc1.

What is the InChIKey of N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

The InChIKey is ILAHRIAYCKLEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN6O3.C22H18F4N6O2/c1-27(36)11-9-19(10-12-27)34-25-22(24(29)31-15-32-25)23(33-34)17-5-3-16(4-6-17)14-30-26(35)20-13-18(28)7-8-21(20)37-2;1-34-16-7-6-14(23)8-15(16)21(33)28-9-12-2-4-13(5-3-12)18-17-19(27)29-11-30-20(17)32(31-18)10-22(24,25)26/h3-8,13,15,19,36H,9-12,14H2,1-2H3,(H,30,35)(H2,29,31,32);2-8,11H,9-10H2,1H3,(H,28,33)(H2,27,29,30).

What are the key properties of N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide?

N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide has a molecular weight of 978.98 g/mol, XLogP of 7.73, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[4-amino-1-(4-hydroxy-4-methylcyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide;N-[[4-[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methyl]-5-fluoro-2-methoxybenzamide is sourced from PubChem (CID 158730398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).