3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

C22H29FN8O2S — CID 166594672

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(C2CCCC3NNCC32)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H29FN8O2S/c1-11(2)31-21-18(19(30-31)13-5-4-6-16-14(13)10-25-29-16)20(24)27-22(28-21)26-17-8-7-12(9-15(17)23)34(3,32)33/h7-9,11,13-14,16,25,29H,4-6,10H2,1-3H3,(H3,24,26,27,28)
InChIKeyBJZFYAGJMMQQPG-UHFFFAOYSA-N
MW488.59 g/mol
LogP2.64
Rot. Bonds5

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine

3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 166594672) has the molecular formula C22H29FN8O2S and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID166594672
Molecular FormulaC22H29FN8O2S
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCC(C)n1nc(C2CCCC3NNCC32)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H29FN8O2S/c1-11(2)31-21-18(19(30-31)13-5-4-6-16-14(13)10-25-29-16)20(24)27-22(28-21)26-17-8-7-12(9-15(17)23)34(3,32)33/h7-9,11,13-14,16,25,29H,4-6,10H2,1-3H3,(H3,24,26,27,28)
InChIKeyBJZFYAGJMMQQPG-UHFFFAOYSA-N
XLogP2.64
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.59
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 166594672) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is CC(C)n1nc(C2CCCC3NNCC32)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is BJZFYAGJMMQQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN8O2S/c1-11(2)31-21-18(19(30-31)13-5-4-6-16-14(13)10-25-29-16)20(24)27-22(28-21)26-17-8-7-12(9-15(17)23)34(3,32)33/h7-9,11,13-14,16,25,29H,4-6,10H2,1-3H3,(H3,24,26,27,28).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 488.59 g/mol, XLogP of 2.64, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2-fluoro-4-methylsulfonylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166594672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).