4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

C28H31ClN8O3 — CID 42669152

About 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine

4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 42669152) has the molecular formula C28H31ClN8O3 and a molecular weight of 563.06 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

• Compound Name: 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
• PubChem CID: 42669152
• Molecular Formula: C28H31ClN8O3
• Molecular Weight: 563.06 g/mol
• Exact Mass: 562.22
• IUPAC Name: 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine
• SMILES: Nc1c2c(-c3ccc4c(c3)OCO4)nc(N3CCN(CCN4CCOCC4)CC3)nc2nn1-c1ccc(Cl)cc1
• InChI: InChI=1S/C28H31ClN8O3/c29-20-2-4-21(5-3-20)37-26(30)24-25(19-1-6-22-23(17-19)40-18-39-22)31-28(32-27(24)33-37)36-11-9-34(10-12-36)7-8-35-13-15-38-16-14-35/h1-6,17H,7-16,18,30H2
• InChIKey: UERCHVVSZSABIV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 107.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.06
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine (CID 42669152) is 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine.

What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is Nc1c2c(-c3ccc4c(c3)OCO4)nc(N3CCN(CCN4CCOCC4)CC3)nc2nn1-c1ccc(Cl)cc1.

What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

The InChIKey is UERCHVVSZSABIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN8O3/c29-20-2-4-21(5-3-20)37-26(30)24-25(19-1-6-22-23(17-19)40-18-39-22)31-28(32-27(24)33-37)36-11-9-34(10-12-36)7-8-35-13-15-38-16-14-35/h1-6,17H,7-16,18,30H2.

What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine?

4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 563.06 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzodioxol-5-yl)-2-(4-chlorophenyl)-6-[4-(2-morpholin-4-ylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 42669152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).