N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C32H29F4N7O3 — CID 22347158

About N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 22347158) has the molecular formula C32H29F4N7O3 and a molecular weight of 635.62 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 22347158
• Molecular Formula: C32H29F4N7O3
• Molecular Weight: 635.62 g/mol
• Exact Mass: 635.23
• IUPAC Name: N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(-c3ccc(CN4CCC(O)CC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C32H29F4N7O3/c1-46-26-14-19(4-9-25(26)40-31(45)23-8-5-20(15-24(23)33)32(34,35)36)28-27-29(37)38-17-39-30(27)43(41-28)21-6-2-18(3-7-21)16-42-12-10-22(44)11-13-42/h2-9,14-15,17,22,44H,10-13,16H2,1H3,(H,40,45)(H2,37,38,39)
• InChIKey: DQRQMAYQPJUXIH-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.62
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 22347158) is N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(CN4CCC(O)CC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is DQRQMAYQPJUXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O3/c1-46-26-14-19(4-9-25(26)40-31(45)23-8-5-20(15-24(23)33)32(34,35)36)28-27-29(37)38-17-39-30(27)43(41-28)21-6-2-18(3-7-21)16-42-12-10-22(44)11-13-42/h2-9,14-15,17,22,44H,10-13,16H2,1H3,(H,40,45)(H2,37,38,39).

What are the key properties of N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 635.62 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22347158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).