3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

C21H28N10 — CID 146646029

IUPAC3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3c2cnn3C)n[nH]1
InChIInChI=1S/C21H28N10/c1-12-6-18(30-29-12)26-19-17-11-23-31(2)20(17)28-21(27-19)25-16-9-14-7-13(4-3-5-22)8-15(10-16)24-14/h6,11,13-16,24H,3-4,7-10H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyYSWIPTJTLLDWPC-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.75
Rot. Bonds6

About 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile

3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (PubChem CID 146646029) has the molecular formula C21H28N10 and a molecular weight of 420.53 g/mol. Its IUPAC name is 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.

Molecular Properties

Compound Name3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
PubChem CID146646029
Molecular FormulaC21H28N10
Molecular Weight420.53 g/mol
Exact Mass420.25
IUPAC Name3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile
SMILESCc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3c2cnn3C)n[nH]1
InChIInChI=1S/C21H28N10/c1-12-6-18(30-29-12)26-19-17-11-23-31(2)20(17)28-21(27-19)25-16-9-14-7-13(4-3-5-22)8-15(10-16)24-14/h6,11,13-16,24H,3-4,7-10H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyYSWIPTJTLLDWPC-UHFFFAOYSA-N
XLogP2.75
TPSA132.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The IUPAC name of 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile (CID 146646029) is 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile.
What is the SMILES notation for 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The canonical SMILES for 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is Cc1cc(Nc2nc(NC3CC4CC(CCC#N)CC(C3)N4)nc3c2cnn3C)n[nH]1.
What is the InChIKey of 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
The InChIKey is YSWIPTJTLLDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N10/c1-12-6-18(30-29-12)26-19-17-11-23-31(2)20(17)28-21(27-19)25-16-9-14-7-13(4-3-5-22)8-15(10-16)24-14/h6,11,13-16,24H,3-4,7-10H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile?
3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile has a molecular weight of 420.53 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[1-methyl-4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-9-azabicyclo[3.3.1]nonan-3-yl]propanenitrile is sourced from PubChem (CID 146646029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).