4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

C20H27N7O4S — CID 59591687

IUPAC4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCCO)c12
InChIInChI=1S/C20H27N7O4S/c1-32(29,30)19-16-17(21-8-2-3-11-28)23-20(24-18(16)25-26-19)22-14-4-6-15(7-5-14)27-9-12-31-13-10-27/h4-7,28H,2-3,8-13H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyXZAFIRADXGSWOU-UHFFFAOYSA-N
MW461.55 g/mol
LogP1.52
Rot. Bonds9

About 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol

4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (PubChem CID 59591687) has the molecular formula C20H27N7O4S and a molecular weight of 461.55 g/mol. Its IUPAC name is 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
PubChem CID59591687
Molecular FormulaC20H27N7O4S
Molecular Weight461.55 g/mol
Exact Mass461.18
IUPAC Name4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCCO)c12
InChIInChI=1S/C20H27N7O4S/c1-32(29,30)19-16-17(21-8-2-3-11-28)23-20(24-18(16)25-26-19)22-14-4-6-15(7-5-14)27-9-12-31-13-10-27/h4-7,28H,2-3,8-13H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyXZAFIRADXGSWOU-UHFFFAOYSA-N
XLogP1.52
TPSA145.36 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.55
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
CID 59591749
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591845
4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
CID 59591683
1-cyclopropyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 68771386
2-[[4-(diethylamino)-6-(4-morpholin-4-ylanilino)-1,3,5-triazin-2-yl]amino]ethanol
CID 117093688
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
CID 59591737
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
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
N-(3-ethylsulfonylpropyl)-4-morpholin-4-ylaniline
CID 65093375
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The IUPAC name of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol (CID 59591687) is 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol.
What is the SMILES notation for 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The canonical SMILES for 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is CS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCCO)c12.
What is the InChIKey of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
The InChIKey is XZAFIRADXGSWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O4S/c1-32(29,30)19-16-17(21-8-2-3-11-28)23-20(24-18(16)25-26-19)22-14-4-6-15(7-5-14)27-9-12-31-13-10-27/h4-7,28H,2-3,8-13H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol?
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol has a molecular weight of 461.55 g/mol, XLogP of 1.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol is sourced from PubChem (CID 59591687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).