2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C24H27N7OS2 — CID 138721536

IUPAC2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccccc2NSC)c2sccc2n1
InChIInChI=1S/C24H27N7OS2/c1-32-21-15-16(31-12-10-25-11-13-31)7-8-19(21)27-24-28-20-9-14-34-22(20)23(29-24)26-17-5-3-4-6-18(17)30-33-2/h3-9,14-15,25,30H,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyIGQCUSJLKPMBPU-UHFFFAOYSA-N
MW493.66 g/mol
LogP5.29
Rot. Bonds8

About 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138721536) has the molecular formula C24H27N7OS2 and a molecular weight of 493.66 g/mol. Its IUPAC name is 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID138721536
Molecular FormulaC24H27N7OS2
Molecular Weight493.66 g/mol
Exact Mass493.17
IUPAC Name2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccccc2NSC)c2sccc2n1
InChIInChI=1S/C24H27N7OS2/c1-32-21-15-16(31-12-10-25-11-13-31)7-8-19(21)27-24-28-20-9-14-34-22(20)23(29-24)26-17-5-3-4-6-18(17)30-33-2/h3-9,14-15,25,30H,10-13H2,1-2H3,(H2,26,27,28,29)
InChIKeyIGQCUSJLKPMBPU-UHFFFAOYSA-N
XLogP5.29
TPSA86.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.66
LogP ≤ 55.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721124
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
5-chloro-4-N-[2-[2-[[5-chloro-2-(2-methoxy-4-piperazin-1-ylanilino)pyrimidin-4-yl]amino]phenoxy]phenyl]-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 155142747
2-N-[4-[4-(dimethylamino)piperidin-1-yl]-2-(trideuteriomethoxy)phenyl]-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 153424277
5-chloro-4-N-(2-dimethylphosphanyloxyphenyl)-2-N-(2-methoxy-4-piperazin-1-ylphenyl)pyrimidine-2,4-diamine
CID 175543402
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
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
2-N-(2-methoxyphenyl)-4-N-(2-methylsulfinylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine;1-methyl-4-(1-methylpiperidin-4-yl)piperazine
CID 142284864
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
N-[2-[[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5H-pyrrolo[3,2-d]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 140936156
N-[2-[[2-(2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 142497273

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 138721536) is 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCNCC2)ccc1Nc1nc(Nc2ccccc2NSC)c2sccc2n1.
What is the InChIKey of 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is IGQCUSJLKPMBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS2/c1-32-21-15-16(31-12-10-25-11-13-31)7-8-19(21)27-24-28-20-9-14-34-22(20)23(29-24)26-17-5-3-4-6-18(17)30-33-2/h3-9,14-15,25,30H,10-13H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 493.66 g/mol, XLogP of 5.29, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxy-4-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138721536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).