3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

C25H21F2N7O2 — CID 71015917

IUPAC3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3Oc3cccc(F)c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H21F2N7O2/c26-17-7-3-9-19(22(17)27)36-18-8-2-1-6-16(18)23-21-24(29)30-14-31-25(21)34(32-23)15-5-4-12-33(13-15)20(35)10-11-28/h1-3,6-9,14-15H,4-5,10,12-13H2,(H2,29,30,31)/t15-/m1/s1
InChIKeyURSCNKDZSVODGK-OAHLLOKOSA-N
MW489.49 g/mol
LogP4.22
Rot. Bonds5

About 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile

3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (PubChem CID 71015917) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
PubChem CID71015917
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3Oc3cccc(F)c3F)c3c(N)ncnc32)C1
InChIInChI=1S/C25H21F2N7O2/c26-17-7-3-9-19(22(17)27)36-18-8-2-1-6-16(18)23-21-24(29)30-14-31-25(21)34(32-23)15-5-4-12-33(13-15)20(35)10-11-28/h1-3,6-9,14-15H,4-5,10,12-13H2,(H2,29,30,31)/t15-/m1/s1
InChIKeyURSCNKDZSVODGK-OAHLLOKOSA-N
XLogP4.22
TPSA122.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-[4-amino-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile
CID 71043189
tert-butyl (3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 86714526
2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-4-ylprop-2-enenitrile
CID 140635798
2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-methyl-4-(propan-2-ylamino)pent-2-enenitrile
CID 90001845
2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-4-ethoxy-4-methylpent-2-enenitrile
CID 71015923
(E)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 90002503
(Z)-2-[(3S)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471623
(Z)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-piperidin-3-ylprop-2-enenitrile
CID 71471835
(E)-2-[(3R)-3-[4-amino-3-[4-(2,3-difluorophenoxy)-2-fluorophenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carbonyl]-3-[1-(propan-2-ylamino)cyclopropyl]prop-2-enenitrile
CID 90002261
1-[(3R)-3-[4-amino-3-[2-fluoro-6-(2-fluorophenoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 134531728
1-[3-[4-amino-3-[2-fluoro-4-(2-fluorobenzoyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 118493994
1-[3-[4-amino-3-[2-fluoro-4-(3-fluoro-2-nitrosophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 126660670

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile (CID 71015917) is 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCC[C@@H](n2nc(-c3ccccc3Oc3cccc(F)c3F)c3c(N)ncnc32)C1.
What is the InChIKey of 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is URSCNKDZSVODGK-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c26-17-7-3-9-19(22(17)27)36-18-8-2-1-6-16(18)23-21-24(29)30-14-31-25(21)34(32-23)15-5-4-12-33(13-15)20(35)10-11-28/h1-3,6-9,14-15H,4-5,10,12-13H2,(H2,29,30,31)/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile?
3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 489.49 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-[4-amino-3-[2-(2,3-difluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 71015917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).