4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

C24H21N7O3S2 — CID 71621896

IUPAC4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(NS(C)(=O)=O)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H21N7O3S2/c1-13-6-7-17-16(19(13)30-24(32)18-11-35-21-20(18)27-12-28-22(21)25)8-9-26-23(17)29-14-4-3-5-15(10-14)31-36(2,33)34/h3-12,31H,1-2H3,(H,26,29)(H,30,32)(H2,25,27,28)
InChIKeyIHOGYXZVZKMMAX-UHFFFAOYSA-N
MW519.61 g/mol
LogP4.50
Rot. Bonds6

About 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide

4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (PubChem CID 71621896) has the molecular formula C24H21N7O3S2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
PubChem CID71621896
Molecular FormulaC24H21N7O3S2
Molecular Weight519.61 g/mol
Exact Mass519.11
IUPAC Name4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
SMILESCc1ccc2c(Nc3cccc(NS(C)(=O)=O)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12
InChIInChI=1S/C24H21N7O3S2/c1-13-6-7-17-16(19(13)30-24(32)18-11-35-21-20(18)27-12-28-22(21)25)8-9-26-23(17)29-14-4-3-5-15(10-14)31-36(2,33)34/h3-12,31H,1-2H3,(H,26,29)(H,30,32)(H2,25,27,28)
InChIKeyIHOGYXZVZKMMAX-UHFFFAOYSA-N
XLogP4.50
TPSA151.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.61
LogP ≤ 54.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-N-(6-methyl-1-phenoxyisoquinolin-5-yl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 71621282
4-amino-N-[1-[(3,5-dichlorophenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 146970871
4-amino-N-[1-[(3-chloro-5-methylphenyl)methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 167052614
4-amino-N-[6-methyl-1-[4-(trifluoromethyl)benzoyl]isoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 169080319
1-amino-N-[6-methyl-1-[3-(trifluoromethyl)anilino]isoquinolin-5-yl]isoquinoline-5-carboxamide
CID 118090798
4-amino-N-[6-methyl-1-(2,3,4,5-tetrafluoroanilino)isoquinolin-5-yl]quinazoline-8-carboxamide
CID 163272135
4-amino-N-[1-[[6-(dimethylamino)-3-pyridinyl]-hydroxymethyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 169080307
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-5-yl]-6-methoxyquinazoline-8-carboxamide
CID 167052634
4-amino-N-[1-[[4-chloro-3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 159454922
4-amino-N-[5-[[4-(4-fluorophenyl)-2-methylsulfonyl-1H-imidazole-5-carbonyl]amino]-2-methylphenyl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 71609382
4-amino-N-[1-(3-chloro-2-fluoroanilino)-6-methylisoquinolin-3-yl]thieno[3,2-d]pyrimidine-7-carboxamide
CID 168854279
4-amino-N-(2-methylsulfonyl-5-nitrophenyl)thieno[3,2-d]pyrimidine-7-carboxamide
CID 67377565

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide (CID 71621896) is 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide.
What is the SMILES notation for 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is Cc1ccc2c(Nc3cccc(NS(C)(=O)=O)c3)nccc2c1NC(=O)c1csc2c(N)ncnc12.
What is the InChIKey of 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
The InChIKey is IHOGYXZVZKMMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7O3S2/c1-13-6-7-17-16(19(13)30-24(32)18-11-35-21-20(18)27-12-28-22(21)25)8-9-26-23(17)29-14-4-3-5-15(10-14)31-36(2,33)34/h3-12,31H,1-2H3,(H,26,29)(H,30,32)(H2,25,27,28).
What are the key properties of 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide?
4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide has a molecular weight of 519.61 g/mol, XLogP of 4.50, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[1-[3-(methanesulfonamido)anilino]-6-methylisoquinolin-5-yl]thieno[3,2-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 71621896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).