5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

C26H22N6O2 — CID 130409122

IUPAC5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3C#N)c3cncnc32)C1
InChIInChI=1S/C26H22N6O2/c1-2-24(33)31-12-6-7-19(16-31)32-26-23(15-28-17-29-26)25(30-32)22-11-10-21(13-18(22)14-27)34-20-8-4-3-5-9-20/h2-5,8-11,13,15,17,19H,1,6-7,12,16H2/t19-/m1/s1
InChIKeyPBBOKNYQHGUPFB-LJQANCHMSA-N
MW450.50 g/mol
LogP4.51
Rot. Bonds5

About 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile

5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (PubChem CID 130409122) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.

Molecular Properties

Compound Name5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
PubChem CID130409122
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
SMILESC=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3C#N)c3cncnc32)C1
InChIInChI=1S/C26H22N6O2/c1-2-24(33)31-12-6-7-19(16-31)32-26-23(15-28-17-29-26)25(30-32)22-11-10-21(13-18(22)14-27)34-20-8-4-3-5-9-20/h2-5,8-11,13,15,17,19H,1,6-7,12,16H2/t19-/m1/s1
InChIKeyPBBOKNYQHGUPFB-LJQANCHMSA-N
XLogP4.51
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3S)-3-[3-(2-fluoro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 138539012
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130409142
3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409151
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]pyrazolo[4,5-c]pyridine-7-carbonitrile
CID 130409150
bis(1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one);ethane
CID 162227905
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethane
CID 160999909
3-(2-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130426911
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
1-[3-[4-amino-3-(6-phenoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 139465193
1-[(3R)-3-[3-[4-(3-fluorophenoxy)phenyl]pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 130247406
3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidine
CID 130427009
1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethanone;1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;ethene;methane;yttrium
CID 159771130

Frequently Asked Questions

What is the IUPAC name of 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The IUPAC name of 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile (CID 130409122) is 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile.
What is the SMILES notation for 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The canonical SMILES for 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3C#N)c3cncnc32)C1.
What is the InChIKey of 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
The InChIKey is PBBOKNYQHGUPFB-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-2-24(33)31-12-6-7-19(16-31)32-26-23(15-28-17-29-26)25(30-32)22-11-10-21(13-18(22)14-27)34-20-8-4-3-5-9-20/h2-5,8-11,13,15,17,19H,1,6-7,12,16H2/t19-/m1/s1.
What are the key properties of 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile?
5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile has a molecular weight of 450.50 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenoxy-2-[1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile is sourced from PubChem (CID 130409122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).