N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine

C29H28N6O — CID 163290987

IUPACN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccccc4-c4ccnn4C)cc3n1)CN(C)CC2
InChIInChI=1S/C29H28N6O/c1-34-13-11-19-16-28(36-3)26(15-22(19)18-34)33-29-30-17-21-9-8-20(14-25(21)32-29)23-6-4-5-7-24(23)27-10-12-31-35(27)2/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,30,32,33)
InChIKeyQCODHYLUWGSOHT-UHFFFAOYSA-N
MW476.58 g/mol
LogP5.44
Rot. Bonds5

About N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine

N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine (PubChem CID 163290987) has the molecular formula C29H28N6O and a molecular weight of 476.58 g/mol. Its IUPAC name is N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine.

Molecular Properties

Compound NameN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine
PubChem CID163290987
Molecular FormulaC29H28N6O
Molecular Weight476.58 g/mol
Exact Mass476.23
IUPAC NameN-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccccc4-c4ccnn4C)cc3n1)CN(C)CC2
InChIInChI=1S/C29H28N6O/c1-34-13-11-19-16-28(36-3)26(15-22(19)18-34)33-29-30-17-21-9-8-20(14-25(21)32-29)23-6-4-5-7-24(23)27-10-12-31-35(27)2/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,30,32,33)
InChIKeyQCODHYLUWGSOHT-UHFFFAOYSA-N
XLogP5.44
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine?
The IUPAC name of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine (CID 163290987) is N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine.
What is the SMILES notation for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine?
The canonical SMILES for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine is COc1cc2c(cc1Nc1ncc3ccc(-c4ccccc4-c4ccnn4C)cc3n1)CN(C)CC2.
What is the InChIKey of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine?
The InChIKey is QCODHYLUWGSOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O/c1-34-13-11-19-16-28(36-3)26(15-22(19)18-34)33-29-30-17-21-9-8-20(14-25(21)32-29)23-6-4-5-7-24(23)27-10-12-31-35(27)2/h4-10,12,14-17H,11,13,18H2,1-3H3,(H,30,32,33).
What are the key properties of N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine?
N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine has a molecular weight of 476.58 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-7-[2-(2-methylpyrazol-3-yl)phenyl]quinazolin-2-amine is sourced from PubChem (CID 163290987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).