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

C19H21F2N7O3S — CID 59591785

IUPAC4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3c(F)cc(N4CCOCC4)cc3F)nc(NC3CC3)c12
InChIInChI=1S/C19H21F2N7O3S/c1-32(29,30)18-14-16(22-10-2-3-10)24-19(25-17(14)26-27-18)23-15-12(20)8-11(9-13(15)21)28-4-6-31-7-5-28/h8-10H,2-7H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyNEDAYVOVEWBKSH-UHFFFAOYSA-N
MW465.49 g/mol
LogP2.19
Rot. Bonds6

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

4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591785) has the molecular formula C19H21F2N7O3S and a molecular weight of 465.49 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591785
Molecular FormulaC19H21F2N7O3S
Molecular Weight465.49 g/mol
Exact Mass465.14
IUPAC Name4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3c(F)cc(N4CCOCC4)cc3F)nc(NC3CC3)c12
InChIInChI=1S/C19H21F2N7O3S/c1-32(29,30)18-14-16(22-10-2-3-10)24-19(25-17(14)26-27-18)23-15-12(20)8-11(9-13(15)21)28-4-6-31-7-5-28/h8-10H,2-7H2,1H3,(H3,22,23,24,25,26,27)
InChIKeyNEDAYVOVEWBKSH-UHFFFAOYSA-N
XLogP2.19
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591785) is 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)c1[nH]nc2nc(Nc3c(F)cc(N4CCOCC4)cc3F)nc(NC3CC3)c12.
What is the InChIKey of 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is NEDAYVOVEWBKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2N7O3S/c1-32(29,30)18-14-16(22-10-2-3-10)24-19(25-17(14)26-27-18)23-15-12(20)8-11(9-13(15)21)28-4-6-31-7-5-28/h8-10H,2-7H2,1H3,(H3,22,23,24,25,26,27).
What are the key properties of 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 465.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclopropyl-6-N-(2,6-difluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).