6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C21H20ClF3N8OS — CID 166070683

About 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070683) has the molecular formula C21H20ClF3N8OS and a molecular weight of 524.96 g/mol. Its IUPAC name is 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 166070683
• Molecular Formula: C21H20ClF3N8OS
• Molecular Weight: 524.96 g/mol
• Exact Mass: 524.11
• IUPAC Name: 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)(F)F)CC5)nc(C(N)=O)c34)c(Cl)c2s1
• InChI: InChI=1S/C21H20ClF3N8OS/c1-9-28-11-3-2-10(13(22)16(11)35-9)14-12-15(17(26)34)29-19(30-18(12)32-31-14)33-6-4-20(27,5-7-33)8-21(23,24)25/h2-3H,4-8,27H2,1H3,(H2,26,34)(H,29,30,31,32)
• InChIKey: FFSVBOCRCYNERH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.96
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070683) is 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

What is the SMILES notation for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)(F)F)CC5)nc(C(N)=O)c34)c(Cl)c2s1.

What is the InChIKey of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is FFSVBOCRCYNERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N8OS/c1-9-28-11-3-2-10(13(22)16(11)35-9)14-12-15(17(26)34)29-19(30-18(12)32-31-14)33-6-4-20(27,5-7-33)8-21(23,24)25/h2-3H,4-8,27H2,1H3,(H2,26,34)(H,29,30,31,32).

What are the key properties of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 524.96 g/mol, XLogP of 3.94, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).