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

C18H22FN7O3S — CID 59591779

IUPAC4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCF)c12
InChIInChI=1S/C18H22FN7O3S/c1-30(27,28)17-14-15(20-7-6-19)22-18(23-16(14)24-25-17)21-12-2-4-13(5-3-12)26-8-10-29-11-9-26/h2-5H,6-11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVMWXMCAXOIFIJO-UHFFFAOYSA-N
MW435.49 g/mol
LogP1.72
Rot. Bonds7

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

4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591779) has the molecular formula C18H22FN7O3S and a molecular weight of 435.49 g/mol. Its IUPAC name is 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591779
Molecular FormulaC18H22FN7O3S
Molecular Weight435.49 g/mol
Exact Mass435.15
IUPAC Name4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCF)c12
InChIInChI=1S/C18H22FN7O3S/c1-30(27,28)17-14-15(20-7-6-19)22-18(23-16(14)24-25-17)21-12-2-4-13(5-3-12)26-8-10-29-11-9-26/h2-5H,6-11H2,1H3,(H3,20,21,22,23,24,25)
InChIKeyVMWXMCAXOIFIJO-UHFFFAOYSA-N
XLogP1.72
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 51.72
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 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591779) is 4-N-(2-fluoroethyl)-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-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NCCF)c12.
What is the InChIKey of 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is VMWXMCAXOIFIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O3S/c1-30(27,28)17-14-15(20-7-6-19)22-18(23-16(14)24-25-17)21-12-2-4-13(5-3-12)26-8-10-29-11-9-26/h2-5H,6-11H2,1H3,(H3,20,21,22,23,24,25).
What are the key properties of 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 435.49 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-fluoroethyl)-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).