2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H28N6OS2 — CID 138721124

IUPAC2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2SC)c2sccc2n1
InChIInChI=1S/C25H28N6OS2/c1-30-11-13-31(14-12-30)17-8-9-18(21(16-17)32-2)27-25-28-20-10-15-34-23(20)24(29-25)26-19-6-4-5-7-22(19)33-3/h4-10,15-16H,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUQMZCUOVYCISKR-UHFFFAOYSA-N
MW492.67 g/mol
LogP5.66
Rot. Bonds7

About 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 138721124) has the molecular formula C25H28N6OS2 and a molecular weight of 492.67 g/mol. Its IUPAC name is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID138721124
Molecular FormulaC25H28N6OS2
Molecular Weight492.67 g/mol
Exact Mass492.18
IUPAC Name2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2SC)c2sccc2n1
InChIInChI=1S/C25H28N6OS2/c1-30-11-13-31(14-12-30)17-8-9-18(21(16-17)32-2)27-25-28-20-10-15-34-23(20)24(29-25)26-19-6-4-5-7-22(19)33-3/h4-10,15-16H,11-14H2,1-3H3,(H2,26,27,28,29)
InChIKeyUQMZCUOVYCISKR-UHFFFAOYSA-N
XLogP5.66
TPSA65.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-piperazin-1-ylphenyl)-4-N-[2-(methylsulfanylamino)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721536
methyl 2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]sulfanylbenzoate
CID 134256318
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-[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
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
4-N-(2-fluorophenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]quinazoline-2,4-diamine
CID 59284628
2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-4-N-[(2-methylsulfanylphenyl)methyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-diamine
CID 140936199
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
2-(dimethylamino)-1-[5-methoxy-6-[[4-(2-propan-2-ylsulfanylanilino)thieno[3,2-d]pyrimidin-2-yl]amino]-2,3-dihydroindol-1-yl]ethanone
CID 138721256
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
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 138721124) is 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is COc1cc(N2CCN(C)CC2)ccc1Nc1nc(Nc2ccccc2SC)c2sccc2n1.
What is the InChIKey of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is UQMZCUOVYCISKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6OS2/c1-30-11-13-31(14-12-30)17-8-9-18(21(16-17)32-2)27-25-28-20-10-15-34-23(20)24(29-25)26-19-6-4-5-7-22(19)33-3/h4-10,15-16H,11-14H2,1-3H3,(H2,26,27,28,29).
What are the key properties of 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 492.67 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]-4-N-(2-methylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 138721124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).