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

C28H30N6O2 — CID 163290847

IUPAC3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Nc4cccc(C(=O)N(C)C)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C28H30N6O2/c1-33(2)27(35)19-6-5-7-22(12-19)30-23-9-8-20-16-29-28(31-24(20)15-23)32-25-13-21-17-34(3)11-10-18(21)14-26(25)36-4/h5-9,12-16,30H,10-11,17H2,1-4H3,(H,29,31,32)
InChIKeyORLRYIZMINAAEN-UHFFFAOYSA-N
MW482.59 g/mol
LogP4.82
Rot. Bonds6

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

3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide (PubChem CID 163290847) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide
PubChem CID163290847
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Nc4cccc(C(=O)N(C)C)c4)cc3n1)CN(C)CC2
InChIInChI=1S/C28H30N6O2/c1-33(2)27(35)19-6-5-7-22(12-19)30-23-9-8-20-16-29-28(31-24(20)15-23)32-25-13-21-17-34(3)11-10-18(21)14-26(25)36-4/h5-9,12-16,30H,10-11,17H2,1-4H3,(H,29,31,32)
InChIKeyORLRYIZMINAAEN-UHFFFAOYSA-N
XLogP4.82
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide with MolForge

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Related Compounds

Hpk1-IN-3
CID 155883041
Narmafotinib
CID 60162119
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
Pyridinyl pyrimidine 40
CID 11655925
N-(2-methoxy-5-(trifluoromethyl)phenyl)-4-methyl-3-(3-(pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108988
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76321453
3-fluoro-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 77108401
2-amino-8-methoxy-N-(quinolin-8-ylmethyl)quinazoline-4-carboxamide
CID 122444945
Hpk1-IN-4
CID 155925915
WO2022098809, Example 4-1
CID 163291099

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide (CID 163290847) is 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide is COc1cc2c(cc1Nc1ncc3ccc(Nc4cccc(C(=O)N(C)C)c4)cc3n1)CN(C)CC2.
What is the InChIKey of 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide?
The InChIKey is ORLRYIZMINAAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O2/c1-33(2)27(35)19-6-5-7-22(12-19)30-23-9-8-20-16-29-28(31-24(20)15-23)32-25-13-21-17-34(3)11-10-18(21)14-26(25)36-4/h5-9,12-16,30H,10-11,17H2,1-4H3,(H,29,31,32).
What are the key properties of 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide?
3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide has a molecular weight of 482.59 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 163290847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).