N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

C29H26F4N8O2S — CID 20817333

About N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide

N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (PubChem CID 20817333) has the molecular formula C29H26F4N8O2S and a molecular weight of 626.64 g/mol. Its IUPAC name is N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-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-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• PubChem CID: 20817333
• Molecular Formula: C29H26F4N8O2S
• Molecular Weight: 626.64 g/mol
• Exact Mass: 626.18
• IUPAC Name: N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
• SMILES: COc1cc(-c2nn(C3CCN(Cc4cncs4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C29H26F4N8O2S/c1-43-23-10-16(2-5-22(23)38-28(42)20-4-3-17(11-21(20)30)29(31,32)33)25-24-26(34)36-14-37-27(24)41(39-25)18-6-8-40(9-7-18)13-19-12-35-15-44-19/h2-5,10-12,14-15,18H,6-9,13H2,1H3,(H,38,42)(H2,34,36,37)
• InChIKey: BGXXXLSEUMHJQP-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 124.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-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-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide (CID 20817333) is N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-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-(1,3-thiazol-5-ylmethyl)piperidin-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-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is COc1cc(-c2nn(C3CCN(Cc4cncs4)CC3)c3ncnc(N)c23)ccc1NC(=O)c1ccc(C(F)(F)F)cc1F.

What is the InChIKey of N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

The InChIKey is BGXXXLSEUMHJQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F4N8O2S/c1-43-23-10-16(2-5-22(23)38-28(42)20-4-3-17(11-21(20)30)29(31,32)33)25-24-26(34)36-14-37-27(24)41(39-25)18-6-8-40(9-7-18)13-19-12-35-15-44-19/h2-5,10-12,14-15,18H,6-9,13H2,1H3,(H,38,42)(H2,34,36,37).

What are the key properties of N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide?

N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide has a molecular weight of 626.64 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-1-[1-(1,3-thiazol-5-ylmethyl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 20817333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).