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

C25H22FN7 — CID 164514697

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

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine (PubChem CID 164514697) has the molecular formula C25H22FN7 and a molecular weight of 439.50 g/mol. Its IUPAC name is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine.

Molecular Properties

• Compound Name: 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine
• PubChem CID: 164514697
• Molecular Formula: C25H22FN7
• Molecular Weight: 439.50 g/mol
• Exact Mass: 439.19
• IUPAC Name: 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine
• SMILES: CN1CCc2ccc(Nc3ncc4c(N)c(F)c(-c5cncc6[nH]ccc56)cc4n3)cc2C1
• InChI: InChI=1S/C25H22FN7/c1-33-7-5-14-2-3-16(8-15(14)13-33)31-25-30-11-20-21(32-25)9-18(23(26)24(20)27)19-10-28-12-22-17(19)4-6-29-22/h2-4,6,8-12,29H,5,7,13,27H2,1H3,(H,30,31,32)
• InChIKey: ZAEOKLVBJBBJNN-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 95.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.50
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine?

The IUPAC name of 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine (CID 164514697) is 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-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-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine?

The canonical SMILES for 6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine is CN1CCc2ccc(Nc3ncc4c(N)c(F)c(-c5cncc6[nH]ccc56)cc4n3)cc2C1.

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

The InChIKey is ZAEOKLVBJBBJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN7/c1-33-7-5-14-2-3-16(8-15(14)13-33)31-25-30-11-20-21(32-25)9-18(23(26)24(20)27)19-10-28-12-22-17(19)4-6-29-22/h2-4,6,8-12,29H,5,7,13,27H2,1H3,(H,30,31,32).

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

6-fluoro-2-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine has a molecular weight of 439.50 g/mol, XLogP of 4.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 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-(1H-pyrrolo[2,3-c]pyridin-4-yl)quinazoline-2,5-diamine is sourced from PubChem (CID 164514697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).