4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C26H22N6O2 — CID 66762676

IUPAC4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)ccc21
InChIInChI=1S/C26H22N6O2/c1-32-11-10-17-13-18(8-9-22(17)32)26(34)31-19-5-2-4-16(12-19)14-28-25-21-7-3-6-20(24(27)33)23(21)29-15-30-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,31,34)(H,28,29,30)
InChIKeyAMCHMDYEBLIWTN-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.08
Rot. Bonds6

About 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762676) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762676
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)ccc21
InChIInChI=1S/C26H22N6O2/c1-32-11-10-17-13-18(8-9-22(17)32)26(34)31-19-5-2-4-16(12-19)14-28-25-21-7-3-6-20(24(27)33)23(21)29-15-30-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,31,34)(H,28,29,30)
InChIKeyAMCHMDYEBLIWTN-UHFFFAOYSA-N
XLogP4.08
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762676) is 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is Cn1ccc2cc(C(=O)Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)ccc21.
What is the InChIKey of 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is AMCHMDYEBLIWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-32-11-10-17-13-18(8-9-22(17)32)26(34)31-19-5-2-4-16(12-19)14-28-25-21-7-3-6-20(24(27)33)23(21)29-15-30-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,31,34)(H,28,29,30).
What are the key properties of 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 450.50 g/mol, XLogP of 4.08, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(1-methylindole-5-carbonyl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).