N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

C22H22N6O — CID 163290878

IUPACN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C)c4)cc3n1)CNCC2
InChIInChI=1S/C22H22N6O/c1-28-13-18(12-25-28)14-3-4-16-11-24-22(26-19(16)7-14)27-20-8-17-10-23-6-5-15(17)9-21(20)29-2/h3-4,7-9,11-13,23H,5-6,10H2,1-2H3,(H,24,26,27)
InChIKeyKSHWUVOZDMVEQA-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.43
Rot. Bonds4

About N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine

N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine (PubChem CID 163290878) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
PubChem CID163290878
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC NameN-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C)c4)cc3n1)CNCC2
InChIInChI=1S/C22H22N6O/c1-28-13-18(12-25-28)14-3-4-16-11-24-22(26-19(16)7-14)27-20-8-17-10-23-6-5-15(17)9-21(20)29-2/h3-4,7-9,11-13,23H,5-6,10H2,1-2H3,(H,24,26,27)
InChIKeyKSHWUVOZDMVEQA-UHFFFAOYSA-N
XLogP3.43
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine (CID 163290878) is N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4cnn(C)c4)cc3n1)CNCC2.
What is the InChIKey of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine?
The InChIKey is KSHWUVOZDMVEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-28-13-18(12-25-28)14-3-4-16-11-24-22(26-19(16)7-14)27-20-8-17-10-23-6-5-15(17)9-21(20)29-2/h3-4,7-9,11-13,23H,5-6,10H2,1-2H3,(H,24,26,27).
What are the key properties of N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine?
N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine has a molecular weight of 386.46 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)-7-(1-methylpyrazol-4-yl)quinazolin-2-amine is sourced from PubChem (CID 163290878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).