3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

C19H20N8OS2 — CID 59591742

IUPAC3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nccs3)c12
InChIInChI=1S/C19H20N8OS2/c1-29-17-14-15(24-19-20-6-11-30-19)22-18(23-16(14)25-26-17)21-12-2-4-13(5-3-12)27-7-9-28-10-8-27/h2-6,11H,7-10H2,1H3,(H3,20,21,22,23,24,25,26)
InChIKeyBNOWHINMMOQICO-UHFFFAOYSA-N
MW440.56 g/mol
LogP3.86
Rot. Bonds6

About 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine

3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (PubChem CID 59591742) has the molecular formula C19H20N8OS2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
PubChem CID59591742
Molecular FormulaC19H20N8OS2
Molecular Weight440.56 g/mol
Exact Mass440.12
IUPAC Name3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
SMILESCSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nccs3)c12
InChIInChI=1S/C19H20N8OS2/c1-29-17-14-15(24-19-20-6-11-30-19)22-18(23-16(14)25-26-17)21-12-2-4-13(5-3-12)27-7-9-28-10-8-27/h2-6,11H,7-10H2,1H3,(H3,20,21,22,23,24,25,26)
InChIKeyBNOWHINMMOQICO-UHFFFAOYSA-N
XLogP3.86
TPSA103.88 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-N-(3H-benzimidazol-5-yl)-3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine
CID 59591876
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
N-hydroxy-3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxamide
CID 168866708
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
CID 59591687
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfanylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 142284881
4-(4-methylphenyl)-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 145490173
3-[[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]thiophene-2-carboxylic acid
CID 175696484
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
CID 59591749
4-N-cyclobutyl-2-N-(4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 70657969
3-methyl-N-(4-morpholin-4-ylphenyl)thiophen-2-amine
CID 174739915
4-N-cyclopentyl-2-N-(4-morpholin-4-ylphenyl)-5,6,7,8-tetrahydropteridine-2,4-diamine
CID 143049590

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine (CID 59591742) is 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is CSc1n[nH]c2nc(Nc3ccc(N4CCOCC4)cc3)nc(Nc3nccs3)c12.
What is the InChIKey of 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
The InChIKey is BNOWHINMMOQICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N8OS2/c1-29-17-14-15(24-19-20-6-11-30-19)22-18(23-16(14)25-26-17)21-12-2-4-13(5-3-12)27-7-9-28-10-8-27/h2-6,11H,7-10H2,1H3,(H3,20,21,22,23,24,25,26).
What are the key properties of 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine?
3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine has a molecular weight of 440.56 g/mol, XLogP of 3.86, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(1,3-thiazol-2-yl)-1H-pyrazolo[5,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).