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

C20H26N8O4S — CID 59591749

IUPAC4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCC(N)=O)c12
InChIInChI=1S/C20H26N8O4S/c1-33(30,31)19-16-17(22-8-2-3-15(21)29)24-20(25-18(16)26-27-19)23-13-4-6-14(7-5-13)28-9-11-32-12-10-28/h4-7H,2-3,8-12H2,1H3,(H2,21,29)(H3,22,23,24,25,26,27)
InChIKeySQAXTBZORZPRCZ-UHFFFAOYSA-N
MW474.55 g/mol
LogP1.01
Rot. Bonds9

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

4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide (PubChem CID 59591749) has the molecular formula C20H26N8O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide.

Molecular Properties

Compound Name4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
PubChem CID59591749
Molecular FormulaC20H26N8O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC Name4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCC(N)=O)c12
InChIInChI=1S/C20H26N8O4S/c1-33(30,31)19-16-17(22-8-2-3-15(21)29)24-20(25-18(16)26-27-19)23-13-4-6-14(7-5-13)28-9-11-32-12-10-28/h4-7H,2-3,8-12H2,1H3,(H2,21,29)(H3,22,23,24,25,26,27)
InChIKeySQAXTBZORZPRCZ-UHFFFAOYSA-N
XLogP1.01
TPSA168.22 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.01
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]butan-1-ol
CID 59591687
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
N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
CID 59591737
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
1-[3-[[5-methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]pyrrolidin-2-one
CID 117090981
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
1-[4-[[2-(4-morpholin-4-ylanilino)-7H-purin-6-yl]amino]piperidin-1-yl]ethanone
CID 59160532
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
2-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]acetamide
CID 154271986
N-(3-ethylsulfonylpropyl)-4-morpholin-4-ylaniline
CID 65093375

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]butanamide?
The IUPAC name of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide (CID 59591749) is 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide.
What is the SMILES notation for 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
The canonical SMILES for 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide is CS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCCC(N)=O)c12.
What is the InChIKey of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
The InChIKey is SQAXTBZORZPRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O4S/c1-33(30,31)19-16-17(22-8-2-3-15(21)29)24-20(25-18(16)26-27-19)23-13-4-6-14(7-5-13)28-9-11-32-12-10-28/h4-7H,2-3,8-12H2,1H3,(H2,21,29)(H3,22,23,24,25,26,27).
What are the key properties of 4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide?
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide has a molecular weight of 474.55 g/mol, XLogP of 1.01, 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]butanamide is sourced from PubChem (CID 59591749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).