4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide

C26H23F2N5O3 — CID 66763379

IUPAC4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1
InChIInChI=1S/C26H23F2N5O3/c1-36-12-11-21(33-25-19-9-3-8-18(24(29)34)23(19)30-14-31-25)15-5-2-6-16(13-15)32-26(35)17-7-4-10-20(27)22(17)28/h2-10,13-14,21H,11-12H2,1H3,(H2,29,34)(H,32,35)(H,30,31,33)
InChIKeyJMLSGXAFWBMOHG-UHFFFAOYSA-N
MW491.50 g/mol
LogP4.45
Rot. Bonds9

About 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide

4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (PubChem CID 66763379) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
PubChem CID66763379
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
SMILESCOCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1
InChIInChI=1S/C26H23F2N5O3/c1-36-12-11-21(33-25-19-9-3-8-18(24(29)34)23(19)30-14-31-25)15-5-2-6-16(13-15)32-26(35)17-7-4-10-20(27)22(17)28/h2-10,13-14,21H,11-12H2,1H3,(H2,29,34)(H,32,35)(H,30,31,33)
InChIKeyJMLSGXAFWBMOHG-UHFFFAOYSA-N
XLogP4.45
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[3-[(2,4-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 46868957
4-[[1-(3-aminophenyl)-3-methoxypropyl]amino]quinazoline-8-carboxamide
CID 66763260
4-[[4-hydroxy-1-[3-[(4-methoxybenzoyl)amino]phenyl]butyl]amino]quinazoline-8-carboxamide
CID 66763084
4-[[3-(dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66764028
4-[1-[3-[(2,3,5-trifluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
CID 87139027
4-[[(1R)-1-[3-[(2-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763046
4-[(2-methoxy-1-phenylethyl)amino]quinazoline-8-carboxamide
CID 77228144
4-[[(1R)-1-[3-[(5,6-dimethoxypyridine-3-carbonyl)amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 46869254
4-[[3-(but-3-enylamino)-1-[3-[(4-methoxybenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxamide
CID 66763853
4-[[(1R)-1-[3-[[2-fluoro-5-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763188
4-[[(1R)-1-[3-[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]phenyl]ethyl]amino]quinazoline-8-carboxamide
CID 66763509
4-[[2-amino-1-(3,4-dimethoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 46869252

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide (CID 66763379) is 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide is COCCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2cccc(F)c2F)c1.
What is the InChIKey of 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
The InChIKey is JMLSGXAFWBMOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-36-12-11-21(33-25-19-9-3-8-18(24(29)34)23(19)30-14-31-25)15-5-2-6-16(13-15)32-26(35)17-7-4-10-20(27)22(17)28/h2-10,13-14,21H,11-12H2,1H3,(H2,29,34)(H,32,35)(H,30,31,33).
What are the key properties of 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide?
4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide has a molecular weight of 491.50 g/mol, XLogP of 4.45, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[3-[(2,3-difluorobenzoyl)amino]phenyl]-3-methoxypropyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).