4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C23H31N7O5S — CID 24957447

About 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 24957447) has the molecular formula C23H31N7O5S and a molecular weight of 517.61 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 24957447
• Molecular Formula: C23H31N7O5S
• Molecular Weight: 517.61 g/mol
• Exact Mass: 517.21
• IUPAC Name: 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1nc(NC2CC2)c2c(S(C)(=O)=O)[nH]nc2n1
• InChI: InChI=1S/C23H31N7O5S/c1-4-34-17-13-16(30-8-10-33-11-9-30)18(35-5-2)12-15(17)25-23-26-20(24-14-6-7-14)19-21(27-23)28-29-22(19)36(3,31)32/h12-14H,4-11H2,1-3H3,(H3,24,25,26,27,28,29)
• InChIKey: GZYRPBPNJCWKJW-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 143.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.61
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 24957447) is 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1nc(NC2CC2)c2c(S(C)(=O)=O)[nH]nc2n1.

What is the InChIKey of 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is GZYRPBPNJCWKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O5S/c1-4-34-17-13-16(30-8-10-33-11-9-30)18(35-5-2)12-15(17)25-23-26-20(24-14-6-7-14)19-21(27-23)28-29-22(19)36(3,31)32/h12-14H,4-11H2,1-3H3,(H3,24,25,26,27,28,29).

What are the key properties of 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 517.61 g/mol, XLogP of 2.71, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-cyclopropyl-6-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 24957447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).