1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine

C27H28N6 — CID 175736795

IUPAC1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3ccc(CN(C)C)cc3)nccc2c1N1CN=C(N)c2ccccc21
InChIInChI=1S/C27H28N6/c1-18-8-13-22-21(25(18)33-17-30-26(28)23-6-4-5-7-24(23)33)14-15-29-27(22)31-20-11-9-19(10-12-20)16-32(2)3/h4-15H,16-17H2,1-3H3,(H2,28,30)(H,29,31)
InChIKeyZLWOFZMKMPWHIW-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.16
Rot. Bonds5

About 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine

1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine (PubChem CID 175736795) has the molecular formula C27H28N6 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine.

Molecular Properties

Compound Name1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
PubChem CID175736795
Molecular FormulaC27H28N6
Molecular Weight436.56 g/mol
Exact Mass436.24
IUPAC Name1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine
SMILESCc1ccc2c(Nc3ccc(CN(C)C)cc3)nccc2c1N1CN=C(N)c2ccccc21
InChIInChI=1S/C27H28N6/c1-18-8-13-22-21(25(18)33-17-30-26(28)23-6-4-5-7-24(23)33)14-15-29-27(22)31-20-11-9-19(10-12-20)16-32(2)3/h4-15H,16-17H2,1-3H3,(H2,28,30)(H,29,31)
InChIKeyZLWOFZMKMPWHIW-UHFFFAOYSA-N
XLogP5.16
TPSA69.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The IUPAC name of 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine (CID 175736795) is 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine.
What is the SMILES notation for 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The canonical SMILES for 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine is Cc1ccc2c(Nc3ccc(CN(C)C)cc3)nccc2c1N1CN=C(N)c2ccccc21.
What is the InChIKey of 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
The InChIKey is ZLWOFZMKMPWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6/c1-18-8-13-22-21(25(18)33-17-30-26(28)23-6-4-5-7-24(23)33)14-15-29-27(22)31-20-11-9-19(10-12-20)16-32(2)3/h4-15H,16-17H2,1-3H3,(H2,28,30)(H,29,31).
What are the key properties of 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine?
1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine has a molecular weight of 436.56 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[(dimethylamino)methyl]anilino]-6-methylisoquinolin-5-yl]-2H-quinazolin-4-amine is sourced from PubChem (CID 175736795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).