7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

C25H24FN9S — CID 142447867

About 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine

7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (PubChem CID 142447867) has the molecular formula C25H24FN9S and a molecular weight of 501.60 g/mol. Its IUPAC name is 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

Molecular Properties

• Compound Name: 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
• PubChem CID: 142447867
• Molecular Formula: C25H24FN9S
• Molecular Weight: 501.60 g/mol
• Exact Mass: 501.19
• IUPAC Name: 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine
• SMILES: CSNc1cncc(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)c1C
• InChI: InChI=1S/C25H24FN9S/c1-14-18(10-28-12-20(14)33-36-2)17-7-15-8-21(30-11-19(15)25(27)24(17)26)31-22-9-16-3-5-34-6-4-29-23(34)13-35(16)32-22/h4,6-12,33H,3,5,13,27H2,1-2H3,(H,30,31,32)
• InChIKey: HTURZOQBTDRIDZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 111.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.60
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?

The IUPAC name of 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine (CID 142447867) is 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine.

What is the SMILES notation for 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?

The canonical SMILES for 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is CSNc1cncc(-c2cc3cc(Nc4cc5n(n4)Cc4nccn4CC5)ncc3c(N)c2F)c1C.

What is the InChIKey of 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?

The InChIKey is HTURZOQBTDRIDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN9S/c1-14-18(10-28-12-20(14)33-36-2)17-7-15-8-21(30-11-19(15)25(27)24(17)26)31-22-9-16-3-5-34-6-4-29-23(34)13-35(16)32-22/h4,6-12,33H,3,5,13,27H2,1-2H3,(H,30,31,32).

What are the key properties of 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine?

7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine has a molecular weight of 501.60 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-fluoro-6-[4-methyl-5-(methylsulfanylamino)-3-pyridinyl]-3-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)isoquinoline-3,8-diamine is sourced from PubChem (CID 142447867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).