7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide

C30H36N6O3S — CID 71746121

IUPAC7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CC(C)N(C)C(C)C4)cc3OC(C)C)nc12
InChIInChI=1S/C30H36N6O3S/c1-17(2)39-24-13-20(36-15-18(3)35(5)19(4)16-36)11-12-22(24)33-30-32-14-25-27(34-30)26(28(40-25)29(31)37)21-9-7-8-10-23(21)38-6/h7-14,17-19H,15-16H2,1-6H3,(H2,31,37)(H,32,33,34)
InChIKeyARYFNMOQDIEKDI-UHFFFAOYSA-N
MW560.72 g/mol
LogP5.53
Rot. Bonds8

About 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide

7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide (PubChem CID 71746121) has the molecular formula C30H36N6O3S and a molecular weight of 560.72 g/mol. Its IUPAC name is 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
PubChem CID71746121
Molecular FormulaC30H36N6O3S
Molecular Weight560.72 g/mol
Exact Mass560.26
IUPAC Name7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide
SMILESCOc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CC(C)N(C)C(C)C4)cc3OC(C)C)nc12
InChIInChI=1S/C30H36N6O3S/c1-17(2)39-24-13-20(36-15-18(3)35(5)19(4)16-36)11-12-22(24)33-30-32-14-25-27(34-30)26(28(40-25)29(31)37)21-9-7-8-10-23(21)38-6/h7-14,17-19H,15-16H2,1-6H3,(H2,31,37)(H,32,33,34)
InChIKeyARYFNMOQDIEKDI-UHFFFAOYSA-N
XLogP5.53
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.72
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-(2-methoxy-5-methyl-3-pyridinyl)-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747196
2-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)anilino]-7-thiophen-2-ylthieno[3,2-d]pyrimidine-6-carboxamide
CID 71747028
2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(1H-pyrazol-4-yl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71746494
2-[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-7-(3-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-6-carboxamide
CID 71747913
3-[[2-[2-(difluoromethoxy)-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568520
3-[[2-[4-[(3aS,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(difluoromethoxy)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568406
tert-butyl 4-[4-[[7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-1-carboxylate;2-chloro-7-(2-methoxyphenyl)-6-methylthieno[3,2-d]pyrimidine;7-(2-methoxyphenyl)-6-methyl-N-(4-piperidin-4-yl-2-propan-2-yloxyphenyl)thieno[3,2-d]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 161093133
2-[(3-piperidin-4-yl-1-propan-2-ylpyrazol-5-yl)amino]-7-[2-(trifluoromethoxy)phenyl]thieno[3,2-d]pyrimidine-6-carboxamide;hydrochloride
CID 86698046
3-[[2-[2-(difluoromethoxy)-4-(4-hydroxypiperidin-1-yl)anilino]-5-methylpyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 164568370
3-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 167166233
2-[[5-chloro-2-[2-(difluoromethoxy)-4-[(3R,4R)-1,4-dimethyl-1,6-diazaspiro[2.4]heptan-6-yl]anilino]pyrimidin-4-yl]amino]thiophene-3-carboxamide
CID 167166281
1-[4-[[5-chloro-4-[2-(dimethylsulfamoyl)anilino]pyrimidin-2-yl]amino]-3-propan-2-yloxyphenyl]piperidine-3-carboxamide
CID 59737648

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide (CID 71746121) is 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide is COc1ccccc1-c1c(C(N)=O)sc2cnc(Nc3ccc(N4CC(C)N(C)C(C)C4)cc3OC(C)C)nc12.
What is the InChIKey of 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide?
The InChIKey is ARYFNMOQDIEKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3S/c1-17(2)39-24-13-20(36-15-18(3)35(5)19(4)16-36)11-12-22(24)33-30-32-14-25-27(34-30)26(28(40-25)29(31)37)21-9-7-8-10-23(21)38-6/h7-14,17-19H,15-16H2,1-6H3,(H2,31,37)(H,32,33,34).
What are the key properties of 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide?
7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide has a molecular weight of 560.72 g/mol, XLogP of 5.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyphenyl)-2-[2-propan-2-yloxy-4-(3,4,5-trimethylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 71746121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).