3-(7-fluoro-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

C22H28F2N8O2S — CID 166594673

IUPAC3-(7-fluoro-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(F)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H28F2N8O2S/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)
InChIKeyDLVAFYMQNXUKSW-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.58
Rot. Bonds5

About 3-(7-fluoro-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-fluoro-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 166594673) has the molecular formula C22H28F2N8O2S and a molecular weight of 506.58 g/mol. Its IUPAC name is 3-(7-fluoro-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-fluoro-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 CID166594673
Molecular FormulaC22H28F2N8O2S
Molecular Weight506.58 g/mol
Exact Mass506.20
IUPAC Name3-(7-fluoro-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(F)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21
InChIInChI=1S/C22H28F2N8O2S/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)
InChIKeyDLVAFYMQNXUKSW-UHFFFAOYSA-N
XLogP2.58
TPSA139.85 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 3-(7-fluoro-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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Launch Full Analysis

Related Compounds

6-(2h-Indazol-4-Yl)-1-Methyl-N-[3-(Methylsulfonyl)propyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44181062
6-(1h-Indazol-4-yl)-1-methyl-n-(4-(methylsulfonyl)phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44180268
6-(1h-Indazol-4-yl)-1-methyl-4-(4-(methylsulfonyl)phenyl)-1h-pyrazolo[3,4-d]pyrimidine
CID 44181481
4-N-(5-fluoro-1H-indazol-3-yl)-2-N-(2-fluoro-4-methylsulfonylphenyl)pyrimidine-2,4-diamine
CID 71224766
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
CID 155528115
3-methyl-6-N-(4-piperidin-4-ylphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 58290870
6-N-[4-(1-ethylpyrrolidin-3-yl)phenyl]-3-methyl-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 58290902
US11512087, Example 4-1
CID 166594671
US11512087, Example 4-2
CID 166594672
US11512087, Example 13-1
CID 166594677
US11512087, Example 18-1
CID 166594678
5-cyclopropyl-2-N-(2,6-difluoro-4-methylsulfonylphenyl)-2-N-methyl-6-(1-methylpyrazol-4-yl)-4-N-(1H-pyrazol-5-yl)pyrimidine-2,4-diamine
CID 169155700

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-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-fluoro-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 166594673) is 3-(7-fluoro-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-fluoro-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-fluoro-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(F)C3NNCC23)c2c(N)nc(Nc3ccc(S(C)(=O)=O)cc3F)nc21.
What is the InChIKey of 3-(7-fluoro-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 DLVAFYMQNXUKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2N8O2S/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-fluoro-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-fluoro-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 506.58 g/mol, XLogP of 2.58, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-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 166594673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).