4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C23H16ClF2N5O2 — CID 66763250

IUPAC4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cc(Cl)cc4F)c3)ncnc12
InChIInChI=1S/C23H16ClF2N5O2/c24-13-8-17(25)19(18(26)9-13)23(33)31-14-4-1-3-12(7-14)10-28-22-16-6-2-5-15(21(27)32)20(16)29-11-30-22/h1-9,11H,10H2,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyXIMDDGPXNVZCDH-UHFFFAOYSA-N
MW467.86 g/mol
LogP4.52
Rot. Bonds6

About 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763250) has the molecular formula C23H16ClF2N5O2 and a molecular weight of 467.86 g/mol. Its IUPAC name is 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763250
Molecular FormulaC23H16ClF2N5O2
Molecular Weight467.86 g/mol
Exact Mass467.10
IUPAC Name4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cc(Cl)cc4F)c3)ncnc12
InChIInChI=1S/C23H16ClF2N5O2/c24-13-8-17(25)19(18(26)9-13)23(33)31-14-4-1-3-12(7-14)10-28-22-16-6-2-5-15(21(27)32)20(16)29-11-30-22/h1-9,11H,10H2,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyXIMDDGPXNVZCDH-UHFFFAOYSA-N
XLogP4.52
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.86
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763250) is 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4c(F)cc(Cl)cc4F)c3)ncnc12.
What is the InChIKey of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is XIMDDGPXNVZCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N5O2/c24-13-8-17(25)19(18(26)9-13)23(33)31-14-4-1-3-12(7-14)10-28-22-16-6-2-5-15(21(27)32)20(16)29-11-30-22/h1-9,11H,10H2,(H2,27,32)(H,31,33)(H,28,29,30).
What are the key properties of 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 467.86 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-chloro-2,6-difluorobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).