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-carbonitrile

C21H18ClF3N8S — CID 166070740

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-carbonitrile

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-carbonitrile (PubChem CID 166070740) has the molecular formula C21H18ClF3N8S and a molecular weight of 506.95 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-carbonitrile.

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-carbonitrile
• PubChem CID: 166070740
• Molecular Formula: C21H18ClF3N8S
• Molecular Weight: 506.95 g/mol
• Exact Mass: 506.10
• 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-carbonitrile
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(CC(F)(F)F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C21H18ClF3N8S/c1-10-28-12-3-2-11(15(22)17(12)34-10)16-14-13(8-26)29-19(30-18(14)32-31-16)33-6-4-20(27,5-7-33)9-21(23,24)25/h2-3H,4-7,9,27H2,1H3,(H,29,30,31,32)
• InChIKey: IULCIYKWYCRJKP-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.95
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070740) 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-carbonitrile.

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-carbonitrile?

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

The InChIKey is IULCIYKWYCRJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N8S/c1-10-28-12-3-2-11(15(22)17(12)34-10)16-14-13(8-26)29-19(30-18(14)32-31-16)33-6-4-20(27,5-7-33)9-21(23,24)25/h2-3H,4-7,9,27H2,1H3,(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-carbonitrile?

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-carbonitrile has a molecular weight of 506.95 g/mol, XLogP of 4.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-amino-4-(2,2,2-trifluoroethyl)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 166070740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).