4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide

C26H22N6O — CID 66762648

IUPAC4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCc1ccc2ccnc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2c1
InChIInChI=1S/C26H22N6O/c1-16-8-9-18-10-11-28-26(22(18)12-16)32-19-5-2-4-17(13-19)14-29-25-21-7-3-6-20(24(27)33)23(21)30-15-31-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,28,32)(H,29,30,31)
InChIKeyVYMXEYWXROCERJ-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.94
Rot. Bonds6

About 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762648) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762648
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESCc1ccc2ccnc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2c1
InChIInChI=1S/C26H22N6O/c1-16-8-9-18-10-11-28-26(22(18)12-16)32-19-5-2-4-17(13-19)14-29-25-21-7-3-6-20(24(27)33)23(21)30-15-31-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,28,32)(H,29,30,31)
InChIKeyVYMXEYWXROCERJ-UHFFFAOYSA-N
XLogP4.94
TPSA105.82 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762648) is 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide is Cc1ccc2ccnc(Nc3cccc(CNc4ncnc5c(C(N)=O)cccc45)c3)c2c1.
What is the InChIKey of 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is VYMXEYWXROCERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-16-8-9-18-10-11-28-26(22(18)12-16)32-19-5-2-4-17(13-19)14-29-25-21-7-3-6-20(24(27)33)23(21)30-15-31-25/h2-13,15H,14H2,1H3,(H2,27,33)(H,28,32)(H,29,30,31).
What are the key properties of 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(7-methylisoquinolin-1-yl)amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).