3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile

C19H23F2N9 — CID 54579114

IUPAC3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C19H23F2N9/c20-17(21)13-29-12-16(9-24-29)26-19-23-7-15-8-25-30(18(15)27-19)11-14-3-1-5-28(10-14)6-2-4-22/h7-9,12,14,17H,1-3,5-6,10-11,13H2,(H,23,26,27)
InChIKeyKMCRFFZJHRBQLG-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.66
Rot. Bonds8

About 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile

3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile (PubChem CID 54579114) has the molecular formula C19H23F2N9 and a molecular weight of 415.45 g/mol. Its IUPAC name is 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile
PubChem CID54579114
Molecular FormulaC19H23F2N9
Molecular Weight415.45 g/mol
Exact Mass415.20
IUPAC Name3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile
SMILESN#CCCN1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1
InChIInChI=1S/C19H23F2N9/c20-17(21)13-29-12-16(9-24-29)26-19-23-7-15-8-25-30(18(15)27-19)11-14-3-1-5-28(10-14)6-2-4-22/h7-9,12,14,17H,1-3,5-6,10-11,13H2,(H,23,26,27)
InChIKeyKMCRFFZJHRBQLG-UHFFFAOYSA-N
XLogP2.66
TPSA100.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile?
The IUPAC name of 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile (CID 54579114) is 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile?
The canonical SMILES for 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile is N#CCCN1CCCC(Cn2ncc3cnc(Nc4cnn(CC(F)F)c4)nc32)C1.
What is the InChIKey of 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile?
The InChIKey is KMCRFFZJHRBQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N9/c20-17(21)13-29-12-16(9-24-29)26-19-23-7-15-8-25-30(18(15)27-19)11-14-3-1-5-28(10-14)6-2-4-22/h7-9,12,14,17H,1-3,5-6,10-11,13H2,(H,23,26,27).
What are the key properties of 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile?
3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile has a molecular weight of 415.45 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]piperidin-1-yl]propanenitrile is sourced from PubChem (CID 54579114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).