4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C18H23N7O3S — CID 59591810

IUPAC4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2n[nH]c(S(C)(=O)=O)c12
InChIInChI=1S/C18H23N7O3S/c1-3-19-15-14-16(23-24-17(14)29(2,26)27)22-18(21-15)20-12-4-6-13(7-5-12)25-8-10-28-11-9-25/h4-7H,3,8-11H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyOKTVZESRIFIOHI-UHFFFAOYSA-N
MW417.50 g/mol
LogP1.77
Rot. Bonds6

About 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591810) has the molecular formula C18H23N7O3S and a molecular weight of 417.50 g/mol. Its IUPAC name is 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591810
Molecular FormulaC18H23N7O3S
Molecular Weight417.50 g/mol
Exact Mass417.16
IUPAC Name4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2n[nH]c(S(C)(=O)=O)c12
InChIInChI=1S/C18H23N7O3S/c1-3-19-15-14-16(23-24-17(14)29(2,26)27)22-18(21-15)20-12-4-6-13(7-5-12)25-8-10-28-11-9-25/h4-7H,3,8-11H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyOKTVZESRIFIOHI-UHFFFAOYSA-N
XLogP1.77
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
CID 59591749
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
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-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
CID 59591737
5-(4-ethylphenyl)-N-(4-morpholin-4-ylphenyl)-1H-1,2,4-triazol-3-amine
CID 17129698
4-[4-(2,2-dimethylpropylsulfonyl)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
CID 158280904
2-N-(4-morpholin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)thieno[3,2-d]pyrimidine-2,4-diamine
CID 134256328
6,7-dimethoxy-4-N-(2-morpholin-4-ylethyl)-2-N-(4-morpholin-4-ylphenyl)quinazoline-2,4-diamine
CID 117090622
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-morpholin-4-ylaniline
CID 43644963

Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591810) is 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc2n[nH]c(S(C)(=O)=O)c12.
What is the InChIKey of 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is OKTVZESRIFIOHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O3S/c1-3-19-15-14-16(23-24-17(14)29(2,26)27)22-18(21-15)20-12-4-6-13(7-5-12)25-8-10-28-11-9-25/h4-7H,3,8-11H2,1-2H3,(H3,19,20,21,22,23,24).
What are the key properties of 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 417.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).