6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

C25H23ClFN9O — CID 166070616

About 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide

6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070616) has the molecular formula C25H23ClFN9O and a molecular weight of 519.97 g/mol. Its IUPAC name is 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 166070616
• Molecular Formula: C25H23ClFN9O
• Molecular Weight: 519.97 g/mol
• Exact Mass: 519.17
• IUPAC Name: 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)ccc2n1
• InChI: InChI=1S/C25H23ClFN9O/c1-35-12-14-17(34-35)7-6-13(19(14)26)20-18-21(22(28)37)30-24(31-23(18)33-32-20)36-10-8-25(29,9-11-36)15-4-2-3-5-16(15)27/h2-7,12H,8-11,29H2,1H3,(H2,28,37)(H,30,31,32,33)
• InChIKey: XZMHZTIXFSVKQQ-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 144.63 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	519.97
LogP ≤ 5	3.25
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-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The IUPAC name of 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070616) is 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-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-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The canonical SMILES for 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cn1cc2c(Cl)c(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)ccc2n1.

What is the InChIKey of 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

The InChIKey is XZMHZTIXFSVKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN9O/c1-35-12-14-17(34-35)7-6-13(19(14)26)20-18-21(22(28)37)30-24(31-23(18)33-32-20)36-10-8-25(29,9-11-36)15-4-2-3-5-16(15)27/h2-7,12H,8-11,29H2,1H3,(H2,28,37)(H,30,31,32,33).

What are the key properties of 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide?

6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 519.97 g/mol, XLogP of 3.25, 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-(4-chloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).