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

C21H21ClF2N8OS — CID 166070675

About 6-[4-amino-4-(2,2-difluoroethyl)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-difluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070675) has the molecular formula C21H21ClF2N8OS and a molecular weight of 506.97 g/mol. Its IUPAC name is 6-[4-amino-4-(2,2-difluoroethyl)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-difluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 166070675
• Molecular Formula: C21H21ClF2N8OS
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.12
• IUPAC Name: 6-[4-amino-4-(2,2-difluoroethyl)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)CC5)nc(C(N)=O)c34)c(Cl)c2s1
• InChI: InChI=1S/C21H21ClF2N8OS/c1-9-27-11-3-2-10(14(22)17(11)34-9)15-13-16(18(25)33)28-20(29-19(13)31-30-15)32-6-4-21(26,5-7-32)8-12(23)24/h2-3,12H,4-8,26H2,1H3,(H2,25,33)(H,28,29,30,31)
• InChIKey: QCTOIHVINTUWLP-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	3.64
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-difluoroethyl)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-difluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070675) is 6-[4-amino-4-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)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)CC5)nc(C(N)=O)c34)c(Cl)c2s1.

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

The InChIKey is QCTOIHVINTUWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N8OS/c1-9-27-11-3-2-10(14(22)17(11)34-9)15-13-16(18(25)33)28-20(29-19(13)31-30-15)32-6-4-21(26,5-7-32)8-12(23)24/h2-3,12H,4-8,26H2,1H3,(H2,25,33)(H,28,29,30,31).

What are the key properties of 6-[4-amino-4-(2,2-difluoroethyl)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-difluoroethyl)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 506.97 g/mol, XLogP of 3.64, 5 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-difluoroethyl)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 166070675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).