4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide

C24H20FN5O3 — CID 66762826

IUPAC4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1
InChIInChI=1S/C24H20FN5O3/c1-33-18-10-19(22(26)31)21-20(11-18)23(29-13-28-21)27-12-14-3-2-4-17(9-14)30-24(32)15-5-7-16(25)8-6-15/h2-11,13H,12H2,1H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyXZEFTYTUTILRTG-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.74
Rot. Bonds7

About 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide

4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide (PubChem CID 66762826) has the molecular formula C24H20FN5O3 and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide
PubChem CID66762826
Molecular FormulaC24H20FN5O3
Molecular Weight445.45 g/mol
Exact Mass445.16
IUPAC Name4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide
SMILESCOc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1
InChIInChI=1S/C24H20FN5O3/c1-33-18-10-19(22(26)31)21-20(11-18)23(29-13-28-21)27-12-14-3-2-4-17(9-14)30-24(32)15-5-7-16(25)8-6-15/h2-11,13H,12H2,1H3,(H2,26,31)(H,30,32)(H,27,28,29)
InChIKeyXZEFTYTUTILRTG-UHFFFAOYSA-N
XLogP3.74
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide (CID 66762826) is 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide is COc1cc(C(N)=O)c2ncnc(NCc3cccc(NC(=O)c4ccc(F)cc4)c3)c2c1.
What is the InChIKey of 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide?
The InChIKey is XZEFTYTUTILRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O3/c1-33-18-10-19(22(26)31)21-20(11-18)23(29-13-28-21)27-12-14-3-2-4-17(9-14)30-24(32)15-5-7-16(25)8-6-15/h2-11,13H,12H2,1H3,(H2,26,31)(H,30,32)(H,27,28,29).
What are the key properties of 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide?
4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide has a molecular weight of 445.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorobenzoyl)amino]phenyl]methylamino]-6-methoxyquinazoline-8-carboxamide is sourced from PubChem (CID 66762826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).