6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

C25H20ClN5 — CID 24863671

IUPAC6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIInChI=1S/C25H20ClN5/c1-15-3-9-21-20(11-12-28-24(21)30-19-7-5-18(26)6-8-19)23(15)16-4-10-22-17(13-16)14-29-25(27-2)31-22/h3-14H,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyYYJKKZBMQNEKLK-UHFFFAOYSA-N
MW425.92 g/mol
LogP6.59
Rot. Bonds4

About 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine

6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (PubChem CID 24863671) has the molecular formula C25H20ClN5 and a molecular weight of 425.92 g/mol. Its IUPAC name is 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
PubChem CID24863671
Molecular FormulaC25H20ClN5
Molecular Weight425.92 g/mol
Exact Mass425.14
IUPAC Name6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1
InChIInChI=1S/C25H20ClN5/c1-15-3-9-21-20(11-12-28-24(21)30-19-7-5-18(26)6-8-19)23(15)16-4-10-22-17(13-16)14-29-25(27-2)31-22/h3-14H,1-2H3,(H,28,30)(H,27,29,31)
InChIKeyYYJKKZBMQNEKLK-UHFFFAOYSA-N
XLogP6.59
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.92
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine (CID 24863671) is 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3c(C)ccc4c(Nc5ccc(Cl)cc5)nccc34)ccc2n1.
What is the InChIKey of 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
The InChIKey is YYJKKZBMQNEKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5/c1-15-3-9-21-20(11-12-28-24(21)30-19-7-5-18(26)6-8-19)23(15)16-4-10-22-17(13-16)14-29-25(27-2)31-22/h3-14H,1-2H3,(H,28,30)(H,27,29,31).
What are the key properties of 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine?
6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine has a molecular weight of 425.92 g/mol, XLogP of 6.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chloroanilino)-6-methylisoquinolin-5-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 24863671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).