N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine

C₃₁H₃₀ClFN₄O₄S — CID 118717615

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine (PubChem CID 118717615) has the molecular formula C₃₁H₃₀ClFN₄O₄S and a molecular weight of 609.12 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 118717615
• Molecular Formula: C₃₁H₃₀ClFN₄O₄S
• Molecular Weight: 609.12 g/mol
• Exact Mass: 608.17
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine
• SMILES: CC(C)NC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C31H30ClFN4O4S/c1-19(2)36-27(17-42(3,38)39)30-12-11-28(41-30)21-7-9-26-24(14-21)31(35-18-34-26)37-23-8-10-29(25(32)15-23)40-16-20-5-4-6-22(33)13-20/h4-15,18-19,27,36H,16-17H2,1-3H3,(H,34,35,37)
• InChIKey: ULXXLCZMVVOIBI-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 106.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.12
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine (CID 118717615) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine is CC(C)NC(CS(C)(=O)=O)c1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is ULXXLCZMVVOIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClFN4O4S/c1-19(2)36-27(17-42(3,38)39)30-12-11-28(41-30)21-7-9-26-24(14-21)31(35-18-34-26)37-23-8-10-29(25(32)15-23)40-16-20-5-4-6-22(33)13-20/h4-15,18-19,27,36H,16-17H2,1-3H3,(H,34,35,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 609.12 g/mol, XLogP of 7.09, 11 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-[5-[2-methylsulfonyl-1-(propan-2-ylamino)ethyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 118717615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118717615 — identifiers, structure, computed properties (public domain)

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