2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

C25H27N5OS2 — CID 142284881

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12
InChIInChI=1S/C25H27N5OS2/c1-17(2)33-22-6-4-3-5-20(22)27-24-23-21(11-16-32-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-31-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyUQQZFLLEPTXVGQ-UHFFFAOYSA-N
MW477.66 g/mol
LogP6.52
Rot. Bonds7

About 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine

2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 142284881) has the molecular formula C25H27N5OS2 and a molecular weight of 477.66 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID142284881
Molecular FormulaC25H27N5OS2
Molecular Weight477.66 g/mol
Exact Mass477.17
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12
InChIInChI=1S/C25H27N5OS2/c1-17(2)33-22-6-4-3-5-20(22)27-24-23-21(11-16-32-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-31-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29)
InChIKeyUQQZFLLEPTXVGQ-UHFFFAOYSA-N
XLogP6.52
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
2-N-(5-morpholin-4-yl-2-pyridinyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256325
1-[4-[[4-(2-propan-2-ylsulfanylanilino)-5H-pyrrolo[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 140936176
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-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 138721364
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
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904
4-[[2-[4-(4-methylpiperazin-1-yl)anilino]thieno[3,2-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
CID 156905925
N-[3-[2-(4-morpholin-4-ylanilino)thieno[3,2-d]pyrimidin-4-yl]oxyphenyl]acetamide
CID 130337584
1-[4-[[4-[(2-propan-2-ylsulfonylphenyl)methylamino]thieno[3,2-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 139305705
2-(morpholin-4-ylmethyl)-N-phenylthieno[3,2-d]pyrimidin-4-amine
CID 170560487
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

Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine (CID 142284881) is 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is CC(C)Sc1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc2ccsc12.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is UQQZFLLEPTXVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS2/c1-17(2)33-22-6-4-3-5-20(22)27-24-23-21(11-16-32-23)28-25(29-24)26-18-7-9-19(10-8-18)30-12-14-31-15-13-30/h3-11,16-17H,12-15H2,1-2H3,(H2,26,27,28,29).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 477.66 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 142284881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).