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

C25H25N7O2S — CID 170544460

IUPAC2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n1)CN(C)CC2
InChIInChI=1S/C25H25N7O2S/c1-32-9-7-15-12-21(34-2)20(11-16(15)14-32)30-25-28-13-18(22(26)33)23(31-25)29-19-6-4-3-5-17(19)24-27-8-10-35-24/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,26,33)(H2,28,29,30,31)
InChIKeyDHZOZFNATLQZLP-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.18
Rot. Bonds7

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

2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 170544460) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
PubChem CID170544460
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC Name2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide
SMILESCOc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n1)CN(C)CC2
InChIInChI=1S/C25H25N7O2S/c1-32-9-7-15-12-21(34-2)20(11-16(15)14-32)30-25-28-13-18(22(26)33)23(31-25)29-19-6-4-3-5-17(19)24-27-8-10-35-24/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,26,33)(H2,28,29,30,31)
InChIKeyDHZOZFNATLQZLP-UHFFFAOYSA-N
XLogP4.18
TPSA118.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.18
H-Bond Donors ≤ 53
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-sulfamoylanilino)pyrimidine-5-carboxamide
CID 163291295
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
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
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-[[(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
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
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
3-[(7-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]-5-(methylamino)-1,2,4-triazine-6-carboxamide
CID 175575492
2-[2-methoxy-4-(4-methylpiperazine-1-carbonyl)anilino]-4-[2-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 163291243

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The IUPAC name of 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) is 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is COc1cc2c(cc1Nc1ncc(C(N)=O)c(Nc3ccccc3-c3nccs3)n1)CN(C)CC2.
What is the InChIKey of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
The InChIKey is DHZOZFNATLQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-32-9-7-15-12-21(34-2)20(11-16(15)14-32)30-25-28-13-18(22(26)33)23(31-25)29-19-6-4-3-5-17(19)24-27-8-10-35-24/h3-6,8,10-13H,7,9,14H2,1-2H3,(H2,26,33)(H2,28,29,30,31).
What are the key properties of 2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide?
2-[(6-methoxy-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)amino]-4-[2-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 487.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 3 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-(1,3-thiazol-2-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 170544460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).