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

C34H33F4N7O3 — CID 22347059

About N-[4-[4-amino-1-[4-[[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 22347059) has the molecular formula C34H33F4N7O3 and a molecular weight of 663.68 g/mol. Its IUPAC name is N-[4-[4-amino-1-[4-[[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 22347059
• Molecular Formula: C34H33F4N7O3
• Molecular Weight: 663.68 g/mol
• Exact Mass: 663.26
• IUPAC Name: N-[4-[4-amino-1-[4-[[4-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(-c3ccc(CN4CCC(CCO)CC4)cc3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C34H33F4N7O3/c1-48-28-16-22(4-9-27(28)42-33(47)25-8-5-23(17-26(25)35)34(36,37)38)30-29-31(39)40-19-41-32(29)45(43-30)24-6-2-21(3-7-24)18-44-13-10-20(11-14-44)12-15-46/h2-9,16-17,19-20,46H,10-15,18H2,1H3,(H,42,47)(H2,39,40,41)
• InChIKey: UXSVIFZHXCNROA-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.68
LogP ≤ 5	6.08
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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 22347059) is N-[4-[4-amino-1-[4-[[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(-c3ccc(CN4CCC(CCO)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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is UXSVIFZHXCNROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N7O3/c1-48-28-16-22(4-9-27(28)42-33(47)25-8-5-23(17-26(25)35)34(36,37)38)30-29-31(39)40-19-41-32(29)45(43-30)24-6-2-21(3-7-24)18-44-13-10-20(11-14-44)12-15-46/h2-9,16-17,19-20,46H,10-15,18H2,1H3,(H,42,47)(H2,39,40,41).

What are the key properties of N-[4-[4-amino-1-[4-[[4-(2-hydroxyethyl)piperidin-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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 663.68 g/mol, XLogP of 6.08, 9 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-(2-hydroxyethyl)piperidin-1-yl]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 22347059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).