4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

C25H22FN5O3 — CID 66763266

IUPAC4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F
InChIInChI=1S/C25H22FN5O3/c1-14(30-24-19-8-4-7-18(23(27)32)22(19)28-13-29-24)15-5-3-6-17(11-15)31-25(33)16-9-10-21(34-2)20(26)12-16/h3-14H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyWACBDIUIBDYGCE-UHFFFAOYSA-N
MW459.48 g/mol
LogP4.30
Rot. Bonds7

About 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 66763266) has the molecular formula C25H22FN5O3 and a molecular weight of 459.48 g/mol. Its IUPAC name is 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID66763266
Molecular FormulaC25H22FN5O3
Molecular Weight459.48 g/mol
Exact Mass459.17
IUPAC Name4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F
InChIInChI=1S/C25H22FN5O3/c1-14(30-24-19-8-4-7-18(23(27)32)22(19)28-13-29-24)15-5-3-6-17(11-15)31-25(33)16-9-10-21(34-2)20(26)12-16/h3-14H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyWACBDIUIBDYGCE-UHFFFAOYSA-N
XLogP4.30
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.48
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 66763266) is 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is COc1ccc(C(=O)Nc2cccc(C(C)Nc3ncnc4c(C(N)=O)cccc34)c2)cc1F.
What is the InChIKey of 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is WACBDIUIBDYGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O3/c1-14(30-24-19-8-4-7-18(23(27)32)22(19)28-13-29-24)15-5-3-6-17(11-15)31-25(33)16-9-10-21(34-2)20(26)12-16/h3-14H,1-2H3,(H2,27,32)(H,31,33)(H,28,29,30).
What are the key properties of 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 459.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).