methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate

C26H27N5O3S2 — CID 134256318

IUPACmethyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2ccsc12
InChIInChI=1S/C26H27N5O3S2/c1-30-11-13-31(14-12-30)17-8-9-19(21(16-17)33-2)27-26-28-20-10-15-35-23(20)24(29-26)36-22-7-5-4-6-18(22)25(32)34-3/h4-10,15-16H,11-14H2,1-3H3,(H,27,28,29)
InChIKeyZXPQYCCKWHXUPG-UHFFFAOYSA-N
MW521.67 g/mol
LogP5.13
Rot. Bonds7

About methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate

methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate (PubChem CID 134256318) has the molecular formula C26H27N5O3S2 and a molecular weight of 521.67 g/mol. Its IUPAC name is methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
PubChem CID134256318
Molecular FormulaC26H27N5O3S2
Molecular Weight521.67 g/mol
Exact Mass521.16
IUPAC Namemethyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
SMILESCOC(=O)c1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2ccsc12
InChIInChI=1S/C26H27N5O3S2/c1-30-11-13-31(14-12-30)17-8-9-19(21(16-17)33-2)27-26-28-20-10-15-35-23(20)24(29-26)36-22-7-5-4-6-18(22)25(32)34-3/h4-10,15-16H,11-14H2,1-3H3,(H,27,28,29)
InChIKeyZXPQYCCKWHXUPG-UHFFFAOYSA-N
XLogP5.13
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.67
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721309
methyl 2-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-methylpyrrolo[3,2-d]pyrimidin-4-yl]oxybenzoate
CID 134303365
2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721536
N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 163204439
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 3-[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-nitropyrimidin-4-yl]amino]thiophene-2-carboxylate
CID 162667856
N-[3-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 139306238
4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721264
N-[4-(4-ethylpiperazin-1-yl)-2-methoxyphenyl]-4-(3-phenyl-3,4-dihydropyrazol-2-yl)thieno[3,2-d]pyrimidin-2-amine
CID 155320893
methyl 2-methoxy-5-(4-methylpiperazin-1-yl)benzoate
CID 176816359
methyl 2-[[2-[4-(4-hydroxypiperidin-1-yl)-2-propan-2-yloxyanilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]benzoate
CID 140936164

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate?
The IUPAC name of methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate (CID 134256318) is methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate.
What is the SMILES notation for methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate?
The canonical SMILES for methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate is COC(=O)c1ccccc1Sc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)nc2ccsc12.
What is the InChIKey of methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate?
The InChIKey is ZXPQYCCKWHXUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3S2/c1-30-11-13-31(14-12-30)17-8-9-19(21(16-17)33-2)27-26-28-20-10-15-35-23(20)24(29-26)36-22-7-5-4-6-18(22)25(32)34-3/h4-10,15-16H,11-14H2,1-3H3,(H,27,28,29).
What are the key properties of methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate?
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate has a molecular weight of 521.67 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate is sourced from PubChem (CID 134256318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).