2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide

C22H25N7O4S — CID 163291295

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3S(N)(=O)=O)n1)CN(C)CC2
InChIInChI=1S/C22H25N7O4S/c1-29-8-7-13-10-18(33-2)17(9-14(13)12-29)27-22-25-11-15(20(23)30)21(28-22)26-16-5-3-4-6-19(16)34(24,31)32/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,30)(H2,24,31,32)(H2,25,26,27,28)
InChIKeyMNZOVUMVQFYGRI-UHFFFAOYSA-N
MW483.55 g/mol
LogP1.71
Rot. Bonds7

About 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide (PubChem CID 163291295) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
PubChem CID163291295
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3S(N)(=O)=O)n1)CN(C)CC2
InChIInChI=1S/C22H25N7O4S/c1-29-8-7-13-10-18(33-2)17(9-14(13)12-29)27-22-25-11-15(20(23)30)21(28-22)26-16-5-3-4-6-19(16)34(24,31)32/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,30)(H2,24,31,32)(H2,25,26,27,28)
InChIKeyMNZOVUMVQFYGRI-UHFFFAOYSA-N
XLogP1.71
TPSA165.56 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
CID 170544460
4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291435
7-[[5-carbamoyl-4-(2-dimethylphosphoryl-4-fluorosulfonyloxyanilino)pyrimidin-2-yl]amino]-6-methoxy-2-methyl-3,4-dihydro-1H-isoquinoline;dihydrochloride
CID 168846438
4-[3-(1-aminoethyl)anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291324
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[(4-methylcyclohexyl)amino]pyrimidine-5-carboxamide
CID 163291420
4-[2-fluoro-6-[(1R)-1-methoxyethyl]anilino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 175716317
tert-butyl N-[[3-[[5-carbamoyl-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidin-4-yl]amino]phenyl]methyl]carbamate
CID 163291234
4-[[(1R)-1-(2,3-difluorophenyl)ethyl]amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291292
4-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]pyrimidine-5-carboxamide
CID 163291198
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-(2-propan-2-ylsulfonylanilino)-N-(trideuteriomethyl)-1,2,4-triazine-6-carboxamide
CID 175722310
3-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-5-[2-(trifluoromethyl)anilino]-1,2,4-triazine-6-carboxamide
CID 175722224
2-[(6-fluoro-1-oxo-2,3-dihydroinden-5-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide
CID 59145733

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide (CID 163291295) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3S(N)(=O)=O)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
The InChIKey is MNZOVUMVQFYGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-29-8-7-13-10-18(33-2)17(9-14(13)12-29)27-22-25-11-15(20(23)30)21(28-22)26-16-5-3-4-6-19(16)34(24,31)32/h3-6,9-11H,7-8,12H2,1-2H3,(H2,23,30)(H2,24,31,32)(H2,25,26,27,28).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 1.71, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-(2-sulfamoylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 163291295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).