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

C18H20F3N7O3S — CID 59591840

IUPAC3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCC(F)(F)F)c12
InChIInChI=1S/C18H20F3N7O3S/c1-32(29,30)16-13-14(22-10-18(19,20)21)24-17(25-15(13)26-27-16)23-11-2-4-12(5-3-11)28-6-8-31-9-7-28/h2-5H,6-10H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyKTWMHYOXMIFZAY-UHFFFAOYSA-N
MW471.47 g/mol
LogP2.31
Rot. Bonds6

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

3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591840) has the molecular formula C18H20F3N7O3S and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591840
Molecular FormulaC18H20F3N7O3S
Molecular Weight471.47 g/mol
Exact Mass471.13
IUPAC Name3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCC(F)(F)F)c12
InChIInChI=1S/C18H20F3N7O3S/c1-32(29,30)16-13-14(22-10-18(19,20)21)24-17(25-15(13)26-27-16)23-11-2-4-12(5-3-11)28-6-8-31-9-7-28/h2-5H,6-10H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyKTWMHYOXMIFZAY-UHFFFAOYSA-N
XLogP2.31
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 52.31
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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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591840) is 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCC(F)(F)F)c12.
What is the InChIKey of 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is KTWMHYOXMIFZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N7O3S/c1-32(29,30)16-13-14(22-10-18(19,20)21)24-17(25-15(13)26-27-16)23-11-2-4-12(5-3-11)28-6-8-31-9-7-28/h2-5H,6-10H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 471.47 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-4-N-(2,2,2-trifluoroethyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).