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-carboxamide

C25H22ClFN8OS — CID 166070649

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-carboxamide

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-carboxamide (PubChem CID 166070649) has the molecular formula C25H22ClFN8OS and a molecular weight of 537.02 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-carboxamide.

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-carboxamide
• PubChem CID: 166070649
• Molecular Formula: C25H22ClFN8OS
• Molecular Weight: 537.02 g/mol
• Exact Mass: 536.13
• 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-carboxamide
• SMILES: Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2s1
• InChI: InChI=1S/C25H22ClFN8OS/c1-12-30-16-7-6-13(18(26)21(16)37-12)19-17-20(22(28)36)31-24(32-23(17)34-33-19)35-10-8-25(29,9-11-35)14-4-2-3-5-15(14)27/h2-7H,8-11,29H2,1H3,(H2,28,36)(H,31,32,33,34)
• InChIKey: RGAOGBMPHWNCAD-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 139.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.02
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	3
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-carboxamide?

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-carboxamide (CID 166070649) 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-carboxamide.

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-carboxamide?

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-carboxamide is Cc1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)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-carboxamide?

The InChIKey is RGAOGBMPHWNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN8OS/c1-12-30-16-7-6-13(18(26)21(16)37-12)19-17-20(22(28)36)31-24(32-23(17)34-33-19)35-10-8-25(29,9-11-35)14-4-2-3-5-15(14)27/h2-7H,8-11,29H2,1H3,(H2,28,36)(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-carboxamide?

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-carboxamide has a molecular weight of 537.02 g/mol, XLogP of 4.28, 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-fluorophenyl)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 166070649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).