N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

C32H29N5O4S — CID 169222977

About N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 169222977) has the molecular formula C32H29N5O4S and a molecular weight of 579.68 g/mol. Its IUPAC name is N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 169222977
• Molecular Formula: C32H29N5O4S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.19
• IUPAC Name: N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
• SMILES: Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cccc2ccncc12
• InChI: InChI=1S/C32H29N5O4S/c1-21-16-24(7-10-29(21)41-31-5-3-4-22-12-13-33-19-27(22)31)37-32-26-17-23(6-9-28(26)35-20-36-32)30-11-8-25(40-30)18-34-14-15-42(2,38)39/h3-13,16-17,19-20,34H,14-15,18H2,1-2H3,(H,35,36,37)
• InChIKey: KIOXFQRQVFVYOZ-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 119.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (CID 169222977) is N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is Cc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cccc2ccncc12.

What is the InChIKey of N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is KIOXFQRQVFVYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N5O4S/c1-21-16-24(7-10-29(21)41-31-5-3-4-22-12-13-33-19-27(22)31)37-32-26-17-23(6-9-28(26)35-20-36-32)30-11-8-25(40-30)18-34-14-15-42(2,38)39/h3-13,16-17,19-20,34H,14-15,18H2,1-2H3,(H,35,36,37).

What are the key properties of N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 579.68 g/mol, XLogP of 6.42, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-isoquinolin-8-yloxy-3-methylphenyl)-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 169222977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).