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

C19H22FN7O3S — CID 59591845

IUPAC4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3F)nc(NC3CC3)c12
InChIInChI=1S/C19H22FN7O3S/c1-31(28,29)18-15-16(21-11-2-3-11)23-19(24-17(15)25-26-18)22-14-5-4-12(10-13(14)20)27-6-8-30-9-7-27/h4-5,10-11H,2-3,6-9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyURAVHMAWQWAVLG-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.05
Rot. Bonds6

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

4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 59591845) has the molecular formula C19H22FN7O3S and a molecular weight of 447.50 g/mol. Its IUPAC name is 4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID59591845
Molecular FormulaC19H22FN7O3S
Molecular Weight447.50 g/mol
Exact Mass447.15
IUPAC Name4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3F)nc(NC3CC3)c12
InChIInChI=1S/C19H22FN7O3S/c1-31(28,29)18-15-16(21-11-2-3-11)23-19(24-17(15)25-26-18)22-14-5-4-12(10-13(14)20)27-6-8-30-9-7-27/h4-5,10-11H,2-3,6-9H2,1H3,(H3,21,22,23,24,25,26)
InChIKeyURAVHMAWQWAVLG-UHFFFAOYSA-N
XLogP2.05
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-N-ethyl-3-methylsulfonyl-6-N-(4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 59591810
6-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-N-(oxan-4-yl)-3-pyridin-4-yl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968577
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butan-1-ol
CID 59591687
4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methylbenzenesulfonamide
CID 59591683
4-N-cyclohexyl-3-(1H-imidazol-5-yl)-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968580
4-[[3-methylsulfonyl-6-(4-morpholin-4-ylanilino)-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]butanamide
CID 59591749
4-N-cyclohexyl-6-N-(2-methoxy-4-morpholin-4-ylphenyl)-3-(4-methyl-1,2,4-triazol-3-yl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 168968590
4-N-cyclopropyl-3-methylsulfonyl-6-N-(3,4,5-trimethoxyphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 24962582
N-[4-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]phenyl]-N-methylacetamide
CID 59591737
4-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-5-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 166631950
6-[[4-(cyclopropylamino)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 59591689
6-N-cyclohexyl-2-N-(2-methyl-4-morpholin-4-ylphenyl)-7H-purine-2,6-diamine;hydrochloride
CID 91895225

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclopropyl-6-N-(2-fluoro-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-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 59591845) is 4-N-cyclopropyl-6-N-(2-fluoro-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-fluoro-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-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is CS(=O)(=O)c1[nH]nc2nc(Nc3ccc(N4CCOCC4)cc3F)nc(NC3CC3)c12.
What is the InChIKey of 4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is URAVHMAWQWAVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7O3S/c1-31(28,29)18-15-16(21-11-2-3-11)23-19(24-17(15)25-26-18)22-14-5-4-12(10-13(14)20)27-6-8-30-9-7-27/h4-5,10-11H,2-3,6-9H2,1H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?
4-N-cyclopropyl-6-N-(2-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 447.50 g/mol, XLogP of 2.05, 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-fluoro-4-morpholin-4-ylphenyl)-3-methylsulfonyl-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 59591845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).