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

C24H19F2N5O3 — CID 66763336

IUPAC4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1
InChIInChI=1S/C24H19F2N5O3/c1-34-15-9-18(25)20(19(26)10-15)24(33)31-14-5-2-4-13(8-14)11-28-23-17-7-3-6-16(22(27)32)21(17)29-12-30-23/h2-10,12H,11H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyITKXNAMPORNHCX-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.88
Rot. Bonds7

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

4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763336) has the molecular formula C24H19F2N5O3 and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763336
Molecular FormulaC24H19F2N5O3
Molecular Weight463.44 g/mol
Exact Mass463.15
IUPAC Name4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCOc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1
InChIInChI=1S/C24H19F2N5O3/c1-34-15-9-18(25)20(19(26)10-15)24(33)31-14-5-2-4-13(8-14)11-28-23-17-7-3-6-16(22(27)32)21(17)29-12-30-23/h2-10,12H,11H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyITKXNAMPORNHCX-UHFFFAOYSA-N
XLogP3.88
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763336) is 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is COc1cc(F)c(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)c(F)c1.
What is the InChIKey of 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is ITKXNAMPORNHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N5O3/c1-34-15-9-18(25)20(19(26)10-15)24(33)31-14-5-2-4-13(8-14)11-28-23-17-7-3-6-16(22(27)32)21(17)29-12-30-23/h2-10,12H,11H2,1H3,(H2,27,32)(H,31,33)(H,28,29,30).
What are the key properties of 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 463.44 g/mol, XLogP of 3.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(2,6-difluoro-4-methoxybenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).