6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine

C32H31FN6O3S — CID 46219231

About 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine

6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (PubChem CID 46219231) has the molecular formula C32H31FN6O3S and a molecular weight of 598.70 g/mol. Its IUPAC name is 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
• PubChem CID: 46219231
• Molecular Formula: C32H31FN6O3S
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.22
• IUPAC Name: 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine
• SMILES: CCN(C)C(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1
• InChI: InChI=1S/C32H31FN6O3S/c1-4-38(2)29(19-43(3,40)41)31-13-12-30(42-31)22-8-10-27-26(16-22)32(35-20-34-27)37-25-9-11-28-23(15-25)17-36-39(28)18-21-6-5-7-24(33)14-21/h5-17,20,29H,4,18-19H2,1-3H3,(H,34,35,37)
• InChIKey: ROGARIYSRVYEQP-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?

The IUPAC name of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine (CID 46219231) is 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine.

What is the SMILES notation for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?

The canonical SMILES for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is CCN(C)C(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c3c2)o1.

What is the InChIKey of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?

The InChIKey is ROGARIYSRVYEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O3S/c1-4-38(2)29(19-43(3,40)41)31-13-12-30(42-31)22-8-10-27-26(16-22)32(35-20-34-27)37-25-9-11-28-23(15-25)17-36-39(28)18-21-6-5-7-24(33)14-21/h5-17,20,29H,4,18-19H2,1-3H3,(H,34,35,37).

What are the key properties of 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine?

6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine has a molecular weight of 598.70 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-[ethyl(methyl)amino]-2-methylsulfonylethyl]furan-2-yl]-N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]quinazolin-4-amine is sourced from PubChem (CID 46219231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).