4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

C24H19ClFN5O2 — CID 66762438

IUPAC4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C24H19ClFN5O2/c1-13(30-23-18-7-3-6-17(22(27)32)21(18)28-12-29-23)14-4-2-5-16(10-14)31-24(33)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyJGTLCWBXBNQZGX-UHFFFAOYSA-N
MW463.90 g/mol
LogP4.95
Rot. Bonds6

About 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide

4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (PubChem CID 66762438) has the molecular formula C24H19ClFN5O2 and a molecular weight of 463.90 g/mol. Its IUPAC name is 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
PubChem CID66762438
Molecular FormulaC24H19ClFN5O2
Molecular Weight463.90 g/mol
Exact Mass463.12
IUPAC Name4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide
SMILESCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C24H19ClFN5O2/c1-13(30-23-18-7-3-6-17(22(27)32)21(18)28-12-29-23)14-4-2-5-16(10-14)31-24(33)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H2,27,32)(H,31,33)(H,28,29,30)
InChIKeyJGTLCWBXBNQZGX-UHFFFAOYSA-N
XLogP4.95
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.90
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide (CID 66762438) is 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is CC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(NC(=O)c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
The InChIKey is JGTLCWBXBNQZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O2/c1-13(30-23-18-7-3-6-17(22(27)32)21(18)28-12-29-23)14-4-2-5-16(10-14)31-24(33)15-8-9-19(25)20(26)11-15/h2-13H,1H3,(H2,27,32)(H,31,33)(H,28,29,30).
What are the key properties of 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide?
4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide has a molecular weight of 463.90 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[(4-chloro-3-fluorobenzoyl)amino]phenyl]ethylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).