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

C28H28N6O2 — CID 163290857

IUPAC6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Nc4ccc5c(c4)C(=O)N(C)C5)cc3n1)CN(C)CC2
InChIInChI=1S/C28H28N6O2/c1-33-9-8-17-11-26(36-3)25(10-20(17)15-33)32-28-29-14-18-4-6-22(13-24(18)31-28)30-21-7-5-19-16-34(2)27(35)23(19)12-21/h4-7,10-14,30H,8-9,15-16H2,1-3H3,(H,29,31,32)
InChIKeySXEZGWLWVLIGJS-UHFFFAOYSA-N
MW480.57 g/mol
LogP4.70
Rot. Bonds5

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

6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one (PubChem CID 163290857) has the molecular formula C28H28N6O2 and a molecular weight of 480.57 g/mol. Its IUPAC name is 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one
PubChem CID163290857
Molecular FormulaC28H28N6O2
Molecular Weight480.57 g/mol
Exact Mass480.23
IUPAC Name6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(Nc4ccc5c(c4)C(=O)N(C)C5)cc3n1)CN(C)CC2
InChIInChI=1S/C28H28N6O2/c1-33-9-8-17-11-26(36-3)25(10-20(17)15-33)32-28-29-14-18-4-6-22(13-24(18)31-28)30-21-7-5-19-16-34(2)27(35)23(19)12-21/h4-7,10-14,30H,8-9,15-16H2,1-3H3,(H,29,31,32)
InChIKeySXEZGWLWVLIGJS-UHFFFAOYSA-N
XLogP4.70
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

2-[(2-{[2-methoxy-4-(1-propyl-1,2,5,6-tetrahydropyridin-3-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzamide
CID 25218597
4-Anilino-2-[(6-methoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 155883039
N-(5-cyclohexyl-2-methoxyphenyl)-4-methyl-3-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)benzamide
CID 16108991
2-({2-[(1-acetyl-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl}amino)-6-fluorobenzamide
CID 25218589
2-{[2-({1-[3-(dimethylamino)propanoyl]-6-methoxy-1,2,3,4-tetrahydroquinolin-7-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino}-6-fluorobenzamide
CID 25218592
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(1-methylpiperidin-4-yloxy)-5-(trifluoromethyl)phenyl)benzamide
CID 16086104
4-(2-tert-butylanilino)-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291143
WO2022098809, Example 4-3
CID 163291165
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(oxolan-2-yl)anilino]pyrimidine-5-carboxamide
CID 163291180
4-[2-(1-methoxyethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291207
4-[2-[(1S)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291249
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291258

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one (CID 163290857) is 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one is COc1cc2c(cc1Nc1ncc3ccc(Nc4ccc5c(c4)C(=O)N(C)C5)cc3n1)CN(C)CC2.
What is the InChIKey of 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one?
The InChIKey is SXEZGWLWVLIGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O2/c1-33-9-8-17-11-26(36-3)25(10-20(17)15-33)32-28-29-14-18-4-6-22(13-24(18)31-28)30-21-7-5-19-16-34(2)27(35)23(19)12-21/h4-7,10-14,30H,8-9,15-16H2,1-3H3,(H,29,31,32).
What are the key properties of 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one?
6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one has a molecular weight of 480.57 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]quinazolin-7-yl]amino]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 163290857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).