N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine

C27H24N6O — CID 163290934

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(-c5cn[nH]c5)c4)cc3n1)CNCC2
InChIInChI=1S/C27H24N6O/c1-34-26-12-20-7-8-28-13-22(20)11-25(26)33-27-29-14-21-6-5-19(10-24(21)32-27)17-3-2-4-18(9-17)23-15-30-31-16-23/h2-6,9-12,14-16,28H,7-8,13H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyCQOIDUVHFNZUHE-UHFFFAOYSA-N
MW448.53 g/mol
LogP5.08
Rot. Bonds5

About N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine (PubChem CID 163290934) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
PubChem CID163290934
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cccc(-c5cn[nH]c5)c4)cc3n1)CNCC2
InChIInChI=1S/C27H24N6O/c1-34-26-12-20-7-8-28-13-22(20)11-25(26)33-27-29-14-21-6-5-19(10-24(21)32-27)17-3-2-4-18(9-17)23-15-30-31-16-23/h2-6,9-12,14-16,28H,7-8,13H2,1H3,(H,30,31)(H,29,32,33)
InChIKeyCQOIDUVHFNZUHE-UHFFFAOYSA-N
XLogP5.08
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine (CID 163290934) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cccc(-c5cn[nH]c5)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
The InChIKey is CQOIDUVHFNZUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-34-26-12-20-7-8-28-13-22(20)11-25(26)33-27-29-14-21-6-5-19(10-24(21)32-27)17-3-2-4-18(9-17)23-15-30-31-16-23/h2-6,9-12,14-16,28H,7-8,13H2,1H3,(H,30,31)(H,29,32,33).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine has a molecular weight of 448.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-[3-(1H-pyrazol-4-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 163290934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).