N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine

C30H27ClFN5O4S — CID 146741807

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 146741807) has the molecular formula C30H27ClFN5O4S and a molecular weight of 608.10 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 146741807
• Molecular Formula: C30H27ClFN5O4S
• Molecular Weight: 608.10 g/mol
• Exact Mass: 607.15
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine
• SMILES: C=NCS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C30H27ClFN5O4S/c1-33-19-42(38,39)12-11-34-16-24-7-10-28(41-24)21-5-8-27-25(14-21)30(36-18-35-27)37-23-6-9-29(26(31)15-23)40-17-20-3-2-4-22(32)13-20/h2-10,13-15,18,34H,1,11-12,16-17,19H2,(H,35,36,37)
• InChIKey: RKYVMBDYNBUFLV-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 118.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.10
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine (CID 146741807) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine is C=NCS(=O)(=O)CCNCc1ccc(-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-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is RKYVMBDYNBUFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClFN5O4S/c1-33-19-42(38,39)12-11-34-16-24-7-10-28(41-24)21-5-8-27-25(14-21)30(36-18-35-27)37-23-6-9-29(26(31)15-23)40-17-20-3-2-4-22(32)13-20/h2-10,13-15,18,34H,1,11-12,16-17,19H2,(H,35,36,37).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 608.10 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-[(methylideneamino)methylsulfonyl]ethylamino]methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 146741807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).