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

C22H28F2N8 — CID 166594678

IUPAC3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(F)c(Nc2nc(N)c3c(C4CCCC5NNCC54)nn(C(C)C)c3n2)cc1F
InChIInChI=1S/C22H28F2N8/c1-10(2)32-21-18(19(31-32)12-5-4-6-16-13(12)9-26-30-16)20(25)28-22(29-21)27-17-8-14(23)11(3)7-15(17)24/h7-8,10,12-13,16,26,30H,4-6,9H2,1-3H3,(H3,25,27,28,29)
InChIKeyAAAJLTDZJPZALU-UHFFFAOYSA-N
MW442.52 g/mol
LogP3.68
Rot. Bonds4

About 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 166594678) has the molecular formula C22H28F2N8 and a molecular weight of 442.52 g/mol. Its IUPAC name is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
PubChem CID166594678
Molecular FormulaC22H28F2N8
Molecular Weight442.52 g/mol
Exact Mass442.24
IUPAC Name3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine
SMILESCc1cc(F)c(Nc2nc(N)c3c(C4CCCC5NNCC54)nn(C(C)C)c3n2)cc1F
InChIInChI=1S/C22H28F2N8/c1-10(2)32-21-18(19(31-32)12-5-4-6-16-13(12)9-26-30-16)20(25)28-22(29-21)27-17-8-14(23)11(3)7-15(17)24/h7-8,10,12-13,16,26,30H,4-6,9H2,1-3H3,(H3,25,27,28,29)
InChIKeyAAAJLTDZJPZALU-UHFFFAOYSA-N
XLogP3.68
TPSA105.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 166594678) is 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1cc(F)c(Nc2nc(N)c3c(C4CCCC5NNCC54)nn(C(C)C)c3n2)cc1F.
What is the InChIKey of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is AAAJLTDZJPZALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8/c1-10(2)32-21-18(19(31-32)12-5-4-6-16-13(12)9-26-30-16)20(25)28-22(29-21)27-17-8-14(23)11(3)7-15(17)24/h7-8,10,12-13,16,26,30H,4-6,9H2,1-3H3,(H3,25,27,28,29).
What are the key properties of 3-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-6-N-(2,5-difluoro-4-methylphenyl)-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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 442.52 g/mol, XLogP of 3.68, 4 rotatable bonds, 4 hydrogen bond donors, and 8 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-(2,5-difluoro-4-methylphenyl)-1-propan-2-ylpyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 166594678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).