4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C25H22N6O3 — CID 66762837

IUPAC4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C25H22N6O3/c1-15(32)30-18-10-8-17(9-11-18)25(34)31-19-5-2-4-16(12-19)13-27-24-21-7-3-6-20(23(26)33)22(21)28-14-29-24/h2-12,14H,13H2,1H3,(H2,26,33)(H,30,32)(H,31,34)(H,27,28,29)
InChIKeyPGGKNOUMRNIDKJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP3.55
Rot. Bonds7

About 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762837) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762837
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCC(=O)Nc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1
InChIInChI=1S/C25H22N6O3/c1-15(32)30-18-10-8-17(9-11-18)25(34)31-19-5-2-4-16(12-19)13-27-24-21-7-3-6-20(23(26)33)22(21)28-14-29-24/h2-12,14H,13H2,1H3,(H2,26,33)(H,30,32)(H,31,34)(H,27,28,29)
InChIKeyPGGKNOUMRNIDKJ-UHFFFAOYSA-N
XLogP3.55
TPSA139.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762837) is 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is CC(=O)Nc1ccc(C(=O)Nc2cccc(CNc3ncnc4c(C(N)=O)cccc34)c2)cc1.
What is the InChIKey of 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is PGGKNOUMRNIDKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15(32)30-18-10-8-17(9-11-18)25(34)31-19-5-2-4-16(12-19)13-27-24-21-7-3-6-20(23(26)33)22(21)28-14-29-24/h2-12,14H,13H2,1H3,(H2,26,33)(H,30,32)(H,31,34)(H,27,28,29).
What are the key properties of 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-acetamidobenzoyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).