3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

C31H35FN8O — CID 20817276

About 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 20817276) has the molecular formula C31H35FN8O and a molecular weight of 554.67 g/mol. Its IUPAC name is 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 20817276
• Molecular Formula: C31H35FN8O
• Molecular Weight: 554.67 g/mol
• Exact Mass: 554.29
• IUPAC Name: 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CN1CCN(C2CCC(n3nc(-c4ccc(NCc5cc6ccccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C31H35FN8O/c1-38-12-14-39(15-13-38)22-7-9-23(10-8-22)40-31-28(30(33)35-19-36-31)29(37-40)21-6-11-26(25(32)17-21)34-18-24-16-20-4-2-3-5-27(20)41-24/h2-6,11,16-17,19,22-23,34H,7-10,12-15,18H2,1H3,(H2,33,35,36)
• InChIKey: BXHCJQBCKHJIRE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 101.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.67
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 20817276) is 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is CN1CCN(C2CCC(n3nc(-c4ccc(NCc5cc6ccccc6o5)c(F)c4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is BXHCJQBCKHJIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN8O/c1-38-12-14-39(15-13-38)22-7-9-23(10-8-22)40-31-28(30(33)35-19-36-31)29(37-40)21-6-11-26(25(32)17-21)34-18-24-16-20-4-2-3-5-27(20)41-24/h2-6,11,16-17,19,22-23,34H,7-10,12-15,18H2,1H3,(H2,33,35,36).

What are the key properties of 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine?

3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 554.67 g/mol, XLogP of 5.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(1-benzofuran-2-ylmethylamino)-3-fluorophenyl]-1-[4-(4-methylpiperazin-1-yl)cyclohexyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 20817276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).