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

C25H22Cl2FN9O — CID 166070612

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

6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (PubChem CID 166070612) has the molecular formula C25H22Cl2FN9O and a molecular weight of 554.42 g/mol. Its IUPAC name is 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-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-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• PubChem CID: 166070612
• Molecular Formula: C25H22Cl2FN9O
• Molecular Weight: 554.42 g/mol
• Exact Mass: 553.13
• IUPAC Name: 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide
• SMILES: Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl
• InChI: InChI=1S/C25H22Cl2FN9O/c1-36-21(27)16-15(35-36)7-6-12(18(16)26)19-17-20(22(29)38)31-24(32-23(17)34-33-19)37-10-8-25(30,9-11-37)13-4-2-3-5-14(13)28/h2-7H,8-11,30H2,1H3,(H2,29,38)(H,31,32,33,34)
• InChIKey: YTPUFUMEPAREBZ-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 144.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	3.91
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-(3,4-dichloro-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-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide (CID 166070612) is 6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-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-(3,4-dichloro-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-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is Cn1nc2ccc(-c3[nH]nc4nc(N5CCC(N)(c6ccccc6F)CC5)nc(C(N)=O)c34)c(Cl)c2c1Cl.

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

The InChIKey is YTPUFUMEPAREBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2FN9O/c1-36-21(27)16-15(35-36)7-6-12(18(16)26)19-17-20(22(29)38)31-24(32-23(17)34-33-19)37-10-8-25(30,9-11-37)13-4-2-3-5-14(13)28/h2-7H,8-11,30H2,1H3,(H2,29,38)(H,31,32,33,34).

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

6-[4-amino-4-(2-fluorophenyl)piperidin-1-yl]-3-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide has a molecular weight of 554.42 g/mol, XLogP of 3.91, 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-(3,4-dichloro-2-methylindazol-5-yl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxamide is sourced from PubChem (CID 166070612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).