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-carbonitrile

C21H19ClF2N8S — CID 166070721

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-carbonitrile

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-carbonitrile (PubChem CID 166070721) has the molecular formula C21H19ClF2N8S and a molecular weight of 488.96 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-carbonitrile.

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-carbonitrile
• PubChem CID: 166070721
• Molecular Formula: C21H19ClF2N8S
• Molecular Weight: 488.96 g/mol
• Exact Mass: 488.11
• 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-carbonitrile
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C21H19ClF2N8S/c1-10-27-12-3-2-11(16(22)18(12)33-10)17-15-13(9-25)28-20(29-19(15)31-30-17)32-6-4-21(26,5-7-32)8-14(23)24/h2-3,14H,4-8,26H2,1H3,(H,28,29,30,31)
• InChIKey: RWWDUBCWKMPFLZ-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.96
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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-carbonitrile?

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-carbonitrile (CID 166070721) 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-carbonitrile.

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-carbonitrile?

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-carbonitrile is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)F)CC5)nc(C#N)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-carbonitrile?

The InChIKey is RWWDUBCWKMPFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N8S/c1-10-27-12-3-2-11(16(22)18(12)33-10)17-15-13(9-25)28-20(29-19(15)31-30-17)32-6-4-21(26,5-7-32)8-14(23)24/h2-3,14H,4-8,26H2,1H3,(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-carbonitrile?

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-carbonitrile has a molecular weight of 488.96 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 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-carbonitrile is sourced from PubChem (CID 166070721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).