6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

C32H33F2N7 — CID 42807984

About 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine

6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42807984) has the molecular formula C32H33F2N7 and a molecular weight of 553.66 g/mol. Its IUPAC name is 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

• Compound Name: 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
• PubChem CID: 42807984
• Molecular Formula: C32H33F2N7
• Molecular Weight: 553.66 g/mol
• Exact Mass: 553.28
• IUPAC Name: 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine
• SMILES: CC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccc(F)cc4)c4c(N)n(-c5cccc(F)c5)nc4n3)CC2)cc1
• InChI: InChI=1S/C32H33F2N7/c1-32(2,3)23-11-7-21(8-12-23)20-39-15-17-40(18-16-39)31-36-28(22-9-13-24(33)14-10-22)27-29(35)41(38-30(27)37-31)26-6-4-5-25(34)19-26/h4-14,19H,15-18,20,35H2,1-3H3
• InChIKey: QYTPJCMQFBODQV-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 76.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.66
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?

The IUPAC name of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 42807984) is 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine.

What is the SMILES notation for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?

The canonical SMILES for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is CC(C)(C)c1ccc(CN2CCN(c3nc(-c4ccc(F)cc4)c4c(N)n(-c5cccc(F)c5)nc4n3)CC2)cc1.

What is the InChIKey of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?

The InChIKey is QYTPJCMQFBODQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F2N7/c1-32(2,3)23-11-7-21(8-12-23)20-39-15-17-40(18-16-39)31-36-28(22-9-13-24(33)14-10-22)27-29(35)41(38-30(27)37-31)26-6-4-5-25(34)19-26/h4-14,19H,15-18,20,35H2,1-3H3.

What are the key properties of 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine?

6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 553.66 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]-2-(3-fluorophenyl)-4-(4-fluorophenyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42807984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).