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

C25H20ClFN8S — CID 166070596

About 6-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070596) has the molecular formula C25H20ClFN8S and a molecular weight of 519.01 g/mol. Its IUPAC name is 6-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
• PubChem CID: 166070596
• Molecular Formula: C25H20ClFN8S
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.12
• IUPAC Name: 6-[4-amino-4-(2-fluorophenyl)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)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1
• InChI: InChI=1S/C25H20ClFN8S/c1-13-30-17-7-6-14(20(26)22(17)36-13)21-19-18(12-28)31-24(32-23(19)34-33-21)35-10-8-25(29,9-11-35)15-4-2-3-5-16(15)27/h2-7H,8-11,29H2,1H3,(H,31,32,33,34)
• InChIKey: HZKKQIIVNKFSSI-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 120.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)piperidin-1-yl]-3-(7-chloro-2-methyl-1,3-benzothiazol-6-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070596) is 6-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)(c6ccccc6F)CC5)nc(C#N)c34)c(Cl)c2s1.

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

The InChIKey is HZKKQIIVNKFSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN8S/c1-13-30-17-7-6-14(20(26)22(17)36-13)21-19-18(12-28)31-24(32-23(19)34-33-21)35-10-8-25(29,9-11-35)15-4-2-3-5-16(15)27/h2-7H,8-11,29H2,1H3,(H,31,32,33,34).

What are the key properties of 6-[4-amino-4-(2-fluorophenyl)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-fluorophenyl)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 519.01 g/mol, XLogP of 5.06, 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-fluorophenyl)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 166070596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).