N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine

C30H29ClF2N4O4S — CID 68875217

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine (PubChem CID 68875217) has the molecular formula C30H29ClF2N4O4S and a molecular weight of 615.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
• PubChem CID: 68875217
• Molecular Formula: C30H29ClF2N4O4S
• Molecular Weight: 615.10 g/mol
• Exact Mass: 614.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine
• SMILES: CCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1
• InChI: InChI=1S/C30H29ClF2N4O4S/c1-2-42(38,39)12-10-34-18-30(9-4-11-41-30)24-15-23-27(16-26(24)33)35-19-36-29(23)37-22-7-8-28(25(31)14-22)40-17-20-5-3-6-21(32)13-20/h3-8,11,13-16,19,34H,2,9-10,12,17-18H2,1H3,(H,35,36,37)
• InChIKey: MTORNTIRAURSKE-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.10
LogP ≤ 5	6.04
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-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine (CID 68875217) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine is CCS(=O)(=O)CCNCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine?

The InChIKey is MTORNTIRAURSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF2N4O4S/c1-2-42(38,39)12-10-34-18-30(9-4-11-41-30)24-15-23-27(16-26(24)33)35-19-36-29(23)37-22-7-8-28(25(31)14-22)40-17-20-5-3-6-21(32)13-20/h3-8,11,13-16,19,34H,2,9-10,12,17-18H2,1H3,(H,35,36,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine has a molecular weight of 615.10 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-ethylsulfonylethylamino)methyl]-3H-furan-2-yl]-7-fluoroquinazolin-4-amine is sourced from PubChem (CID 68875217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).