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

C28H26FN7O2 — CID 164514651

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

6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine (PubChem CID 164514651) has the molecular formula C28H26FN7O2 and a molecular weight of 511.56 g/mol. Its IUPAC name is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine.

Molecular Properties

• Compound Name: 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine
• PubChem CID: 164514651
• Molecular Formula: C28H26FN7O2
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.21
• IUPAC Name: 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine
• SMILES: COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc(-c5ncco5)cc4C)cc3n1)CN(C)CC2
• InChI: InChI=1S/C28H26FN7O2/c1-15-8-23(27-31-5-7-38-27)32-12-19(15)18-11-21-20(26(30)25(18)29)13-33-28(34-21)35-22-9-17-14-36(2)6-4-16(17)10-24(22)37-3/h5,7-13H,4,6,14,30H2,1-3H3,(H,33,34,35)
• InChIKey: RSKNUUKZRWRGTE-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 115.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	5.12
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-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine?

The IUPAC name of 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine (CID 164514651) is 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]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-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine?

The canonical SMILES for 6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine is COc1cc2c(cc1Nc1ncc3c(N)c(F)c(-c4cnc(-c5ncco5)cc4C)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-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine?

The InChIKey is RSKNUUKZRWRGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN7O2/c1-15-8-23(27-31-5-7-38-27)32-12-19(15)18-11-21-20(26(30)25(18)29)13-33-28(34-21)35-22-9-17-14-36(2)6-4-16(17)10-24(22)37-3/h5,7-13H,4,6,14,30H2,1-3H3,(H,33,34,35).

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

6-fluoro-2-N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine has a molecular weight of 511.56 g/mol, XLogP of 5.12, 5 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-[4-methyl-6-(1,3-oxazol-2-yl)-3-pyridinyl]quinazoline-2,5-diamine is sourced from PubChem (CID 164514651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).