7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine

C26H26N4S — CID 143261986

About 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine

7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine (PubChem CID 143261986) has the molecular formula C26H26N4S and a molecular weight of 426.59 g/mol. Its IUPAC name is 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine.

Molecular Properties

• Compound Name: 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine
• PubChem CID: 143261986
• Molecular Formula: C26H26N4S
• Molecular Weight: 426.59 g/mol
• Exact Mass: 426.19
• IUPAC Name: 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine
• SMILES: C1=CCC=C(CN2CC(NSc3ccccc3)Cc3cn(-c4ccccc4)nc32)C=C1
• InChI: InChI=1S/C26H26N4S/c1-2-6-12-21(11-5-1)18-29-20-23(28-31-25-15-9-4-10-16-25)17-22-19-30(27-26(22)29)24-13-7-3-8-14-24/h1-5,7-16,19,23,28H,6,17-18,20H2
• InChIKey: KUGCYAAFJFNUAS-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.59
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine?

The IUPAC name of 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine (CID 143261986) is 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine.

What is the SMILES notation for 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine?

The canonical SMILES for 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine is C1=CCC=C(CN2CC(NSc3ccccc3)Cc3cn(-c4ccccc4)nc32)C=C1.

What is the InChIKey of 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine?

The InChIKey is KUGCYAAFJFNUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4S/c1-2-6-12-21(11-5-1)18-29-20-23(28-31-25-15-9-4-10-16-25)17-22-19-30(27-26(22)29)24-13-7-3-8-14-24/h1-5,7-16,19,23,28H,6,17-18,20H2.

What are the key properties of 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine?

7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine has a molecular weight of 426.59 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(cyclohepta-1,4,6-trien-1-ylmethyl)-2-phenyl-N-phenylsulfanyl-5,6-dihydro-4H-pyrazolo[3,4-b]pyridin-5-amine is sourced from PubChem (CID 143261986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).