4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine

C27H30N4O4S — CID 23365540

IUPAC4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3sccc3n2)cc1OC
InChIInChI=1S/C27H30N4O4S/c1-32-21-6-5-17(13-22(21)33-2)7-10-28-27-29-20-9-12-36-25(20)26(30-27)31-11-8-18-14-23(34-3)24(35-4)15-19(18)16-31/h5-6,9,12-15H,7-8,10-11,16H2,1-4H3,(H,28,29,30)
InChIKeyICKUAHNSTUPEHK-UHFFFAOYSA-N
MW506.63 g/mol
LogP4.94
Rot. Bonds9

About 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine

4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine (PubChem CID 23365540) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine
PubChem CID23365540
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3sccc3n2)cc1OC
InChIInChI=1S/C27H30N4O4S/c1-32-21-6-5-17(13-22(21)33-2)7-10-28-27-29-20-9-12-36-25(20)26(30-27)31-11-8-18-14-23(34-3)24(35-4)15-19(18)16-31/h5-6,9,12-15H,7-8,10-11,16H2,1-4H3,(H,28,29,30)
InChIKeyICKUAHNSTUPEHK-UHFFFAOYSA-N
XLogP4.94
TPSA77.97 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-methylpurin-2-amine
CID 23365531
4-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 22541609
N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
4-(2,3-dihydroindol-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-2-amine
CID 112922578
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methoxyethyl)-6-methylpyrimidin-2-amine
CID 112911568
4-bromo-2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,3-thiazole
CID 79399735
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4,7-dimethyl-1,3-benzothiazole
CID 52906595
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
2-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 1377255
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-methylbutyl)pyrimidin-2-amine
CID 112899597

Frequently Asked Questions

What is the IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine (CID 23365540) is 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine is COc1ccc(CCNc2nc(N3CCc4cc(OC)c(OC)cc4C3)c3sccc3n2)cc1OC.
What is the InChIKey of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ICKUAHNSTUPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c1-32-21-6-5-17(13-22(21)33-2)7-10-28-27-29-20-9-12-36-25(20)26(30-27)31-11-8-18-14-23(34-3)24(35-4)15-19(18)16-31/h5-6,9,12-15H,7-8,10-11,16H2,1-4H3,(H,28,29,30).
What are the key properties of 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine?
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 506.63 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 23365540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).