6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine

C25H23FN8 — CID 164514713

About 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine (PubChem CID 164514713) has the molecular formula C25H23FN8 and a molecular weight of 454.51 g/mol. Its IUPAC name is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine.

Molecular Properties

• Compound Name: 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine
• PubChem CID: 164514713
• Molecular Formula: C25H23FN8
• Molecular Weight: 454.51 g/mol
• Exact Mass: 454.20
• IUPAC Name: 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine
• SMILES: Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(N)c2F)cnc2nc[nH]c12
• InChI: InChI=1S/C25H23FN8/c1-13-18(9-28-24-23(13)30-12-31-24)17-8-20-19(22(27)21(17)26)10-29-25(33-20)32-16-4-3-14-5-6-34(2)11-15(14)7-16/h3-4,7-10,12H,5-6,11,27H2,1-2H3,(H,28,30,31)(H,29,32,33)
• InChIKey: RSLQYJFVKHJROJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 108.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.51
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine?

The IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine (CID 164514713) is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine.

What is the SMILES notation for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine?

The canonical SMILES for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine is Cc1c(-c2cc3nc(Nc4ccc5c(c4)CN(C)CC5)ncc3c(N)c2F)cnc2nc[nH]c12.

What is the InChIKey of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine?

The InChIKey is RSLQYJFVKHJROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN8/c1-13-18(9-28-24-23(13)30-12-31-24)17-8-20-19(22(27)21(17)26)10-29-25(33-20)32-16-4-3-14-5-6-34(2)11-15(14)7-16/h3-4,7-10,12H,5-6,11,27H2,1-2H3,(H,28,30,31)(H,29,32,33).

What are the key properties of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine?

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine has a molecular weight of 454.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(7-methyl-1H-imidazo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).