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

C32H29F4N7O2 — CID 20817327

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

N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817327) has the molecular formula C32H29F4N7O2 and a molecular weight of 619.62 g/mol. Its IUPAC name is N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817327
• Molecular Formula: C32H29F4N7O2
• Molecular Weight: 619.62 g/mol
• Exact Mass: 619.23
• IUPAC Name: N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C32H29F4N7O2/c1-45-26-15-20(7-10-25(26)40-31(44)23-9-8-21(16-24(23)33)32(34,35)36)28-27-29(37)38-18-39-30(27)43(41-28)22-11-13-42(14-12-22)17-19-5-3-2-4-6-19/h2-10,15-16,18,22H,11-14,17H2,1H3,(H,40,44)(H2,37,38,39)
• InChIKey: OIYVMRKENXOBJF-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 111.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.62
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817327) is N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)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-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4ccccc4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is OIYVMRKENXOBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4N7O2/c1-45-26-15-20(7-10-25(26)40-31(44)23-9-8-21(16-24(23)33)32(34,35)36)28-27-29(37)38-18-39-30(27)43(41-28)22-11-13-42(14-12-22)17-19-5-3-2-4-6-19/h2-10,15-16,18,22H,11-14,17H2,1H3,(H,40,44)(H2,37,38,39).

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

N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 619.62 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-(1-benzylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).