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

C25H22FN7OS — CID 164514643

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

6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine (PubChem CID 164514643) has the molecular formula C25H22FN7OS and a molecular weight of 487.56 g/mol. Its IUPAC name is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine.

Molecular Properties

• Compound Name: 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine
• PubChem CID: 164514643
• Molecular Formula: C25H22FN7OS
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.16
• IUPAC Name: 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine
• SMILES: COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5ncsc5c4)cc3n1)CN(C)CC2
• InChI: InChI=1S/C25H22FN7OS/c1-33-4-3-13-6-20(34-2)19(5-15(13)11-33)32-25-29-10-17-18(31-25)8-16(22(26)23(17)27)14-7-21-24(28-9-14)30-12-35-21/h5-10,12H,3-4,11,27H2,1-2H3,(H,29,31,32)
• InChIKey: ZEGYQZBMLUKANZ-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 102.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine (CID 164514643) is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine.

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

The canonical SMILES for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc5ncsc5c4)cc3n1)CN(C)CC2.

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

The InChIKey is ZEGYQZBMLUKANZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7OS/c1-33-4-3-13-6-20(34-2)19(5-15(13)11-33)32-25-29-10-17-18(31-25)8-16(22(26)23(17)27)14-7-21-24(28-9-14)30-12-35-21/h5-10,12H,3-4,11,27H2,1-2H3,(H,29,31,32).

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

6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine has a molecular weight of 487.56 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-([1,3]thiazolo[4,5-b]pyridin-6-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).