3-(7-chloro-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

C22H28ClFN8O2S — CID 166594671

IUPAC3-(7-chloro-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(C2CCC(Cl)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H28ClFN8O2S/c1-10(2)32-21-17(19(31-32)12-5-6-14(23)18-13(12)9-26-30-18)20(25)28-22(29-21)27-16-7-4-11(8-15(16)24)35(3,33)34/h4,7-8,10,12-14,18,26,30H,5-6,9H2,1-3H3,(H3,25,27,28,29)
InChIKeyDGRHGJDEIAUUDR-UHFFFAOYSA-N
MW523.04 g/mol
LogP2.85
Rot. Bonds5

About 3-(7-chloro-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-(7-chloro-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 166594671) has the molecular formula C22H28ClFN8O2S and a molecular weight of 523.04 g/mol. Its IUPAC name is 3-(7-chloro-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-(7-chloro-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 CID166594671
Molecular FormulaC22H28ClFN8O2S
Molecular Weight523.04 g/mol
Exact Mass522.17
IUPAC Name3-(7-chloro-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(C2CCC(Cl)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H28ClFN8O2S/c1-10(2)32-21-17(19(31-32)12-5-6-14(23)18-13(12)9-26-30-18)20(25)28-22(29-21)27-16-7-4-11(8-15(16)24)35(3,33)34/h4,7-8,10,12-14,18,26,30H,5-6,9H2,1-3H3,(H3,25,27,28,29)
InChIKeyDGRHGJDEIAUUDR-UHFFFAOYSA-N
XLogP2.85
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.04
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-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-(7-chloro-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 166594671) is 3-(7-chloro-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-(7-chloro-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-(7-chloro-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(C2CCC(Cl)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 3-(7-chloro-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 DGRHGJDEIAUUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN8O2S/c1-10(2)32-21-17(19(31-32)12-5-6-14(23)18-13(12)9-26-30-18)20(25)28-22(29-21)27-16-7-4-11(8-15(16)24)35(3,33)34/h4,7-8,10,12-14,18,26,30H,5-6,9H2,1-3H3,(H3,25,27,28,29).
What are the key properties of 3-(7-chloro-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-(7-chloro-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 523.04 g/mol, XLogP of 2.85, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-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 166594671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).