N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine

C31H33ClN4O4S — CID 68873709

About N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine

N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 68873709) has the molecular formula C31H33ClN4O4S and a molecular weight of 593.15 g/mol. Its IUPAC name is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 68873709
• Molecular Formula: C31H33ClN4O4S
• Molecular Weight: 593.15 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CS(=O)(=O)CCNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)CC=CO1
• InChI: InChI=1S/C31H33ClN4O4S/c1-41(37,38)18-16-33-15-5-13-31(14-6-17-40-31)24-9-11-28-26(19-24)30(35-22-34-28)36-25-10-12-29(27(32)20-25)39-21-23-7-3-2-4-8-23/h2-4,6-12,17,19-20,22,33H,5,13-16,18,21H2,1H3,(H,34,35,36)
• InChIKey: XHMNJBNYOQEZGP-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.15
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 68873709) is N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is CS(=O)(=O)CCNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)CC=CO1.

What is the InChIKey of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is XHMNJBNYOQEZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O4S/c1-41(37,38)18-16-33-15-5-13-31(14-6-17-40-31)24-9-11-28-26(19-24)30(35-22-34-28)36-25-10-12-29(27(32)20-25)39-21-23-7-3-2-4-8-23/h2-4,6-12,17,19-20,22,33H,5,13-16,18,21H2,1H3,(H,34,35,36).

What are the key properties of N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine?

N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 593.15 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-phenylmethoxyphenyl)-6-[2-[3-(2-methylsulfonylethylamino)propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 68873709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).