4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C26H22ClN7O2S — CID 59400078

About 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59400078) has the molecular formula C26H22ClN7O2S and a molecular weight of 532.03 g/mol. Its IUPAC name is 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• PubChem CID: 59400078
• Molecular Formula: C26H22ClN7O2S
• Molecular Weight: 532.03 g/mol
• Exact Mass: 531.12
• IUPAC Name: 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
• SMILES: Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2)c2cn[nH]c2n1
• InChI: InChI=1S/C26H22ClN7O2S/c27-19-9-5-16(6-10-19)17-7-11-21(12-8-17)37(35,36)34-15-20(13-18-3-1-2-4-23(18)34)30-24-22-14-29-33-25(22)32-26(28)31-24/h1-12,14,20H,13,15H2,(H4,28,29,30,31,32,33)
• InChIKey: GZVMKXBZJKTFFC-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 129.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.03
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59400078) is 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is Nc1nc(NC2Cc3ccccc3N(S(=O)(=O)c3ccc(-c4ccc(Cl)cc4)cc3)C2)c2cn[nH]c2n1.

What is the InChIKey of 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

The InChIKey is GZVMKXBZJKTFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN7O2S/c27-19-9-5-16(6-10-19)17-7-11-21(12-8-17)37(35,36)34-15-20(13-18-3-1-2-4-23(18)34)30-24-22-14-29-33-25(22)32-26(28)31-24/h1-12,14,20H,13,15H2,(H4,28,29,30,31,32,33).

What are the key properties of 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?

4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 532.03 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[1-[4-(4-chlorophenyl)phenyl]sulfonyl-3,4-dihydro-2H-quinolin-3-yl]-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59400078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).