N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine

C33H29ClFN5O4S — CID 22018128

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 22018128) has the molecular formula C33H29ClFN5O4S and a molecular weight of 646.14 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 22018128
• Molecular Formula: C33H29ClFN5O4S
• Molecular Weight: 646.14 g/mol
• Exact Mass: 645.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: O=S(=O)(CCNCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)c1ccccn1
• InChI: InChI=1S/C33H29ClFN5O4S/c34-28-19-26(9-11-30(28)43-20-23-5-3-6-25(35)17-23)40-32-27-18-24(8-10-29(27)38-22-39-32)33(12-4-15-44-33)21-36-14-16-45(41,42)31-7-1-2-13-37-31/h1-11,13,15,17-19,22,36H,12,14,16,20-21H2,(H,38,39,40)
• InChIKey: YOCVOMMXXNJEQR-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 115.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.14
LogP ≤ 5	6.33
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-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine (CID 22018128) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine is O=S(=O)(CCNCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)c1ccccn1.

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

The InChIKey is YOCVOMMXXNJEQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN5O4S/c34-28-19-26(9-11-30(28)43-20-23-5-3-6-25(35)17-23)40-32-27-18-24(8-10-29(27)38-22-39-32)33(12-4-15-44-33)21-36-14-16-45(41,42)31-7-1-2-13-37-31/h1-11,13,15,17-19,22,36H,12,14,16,20-21H2,(H,38,39,40).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 646.14 g/mol, XLogP of 6.33, 12 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-[2-[(2-pyridin-2-ylsulfonylethylamino)methyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 22018128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).