(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

C22H24ClN9O2 — CID 155166100

IUPAC(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCCn1cc(Nc2nc(OC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)[nH]nc3n2)cn1
InChIInChI=1S/C22H24ClN9O2/c1-2-32-11-15(10-25-32)26-22-27-19-17(18(23)29-30-19)20(28-22)34-16-4-3-7-31(12-16)21(33)14(9-24)8-13-5-6-13/h8,10-11,13,16H,2-7,12H2,1H3,(H2,26,27,28,29,30)/b14-8+
InChIKeyVVHVBGGWKDGWBV-RIYZIHGNSA-N
MW481.95 g/mol
LogP3.20
Rot. Bonds7

About (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile

(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (PubChem CID 155166100) has the molecular formula C22H24ClN9O2 and a molecular weight of 481.95 g/mol. Its IUPAC name is (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
PubChem CID155166100
Molecular FormulaC22H24ClN9O2
Molecular Weight481.95 g/mol
Exact Mass481.17
IUPAC Name(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
SMILESCCn1cc(Nc2nc(OC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)[nH]nc3n2)cn1
InChIInChI=1S/C22H24ClN9O2/c1-2-32-11-15(10-25-32)26-22-27-19-17(18(23)29-30-19)20(28-22)34-16-4-3-7-31(12-16)21(33)14(9-24)8-13-5-6-13/h8,10-11,13,16H,2-7,12H2,1H3,(H2,26,27,28,29,30)/b14-8+
InChIKeyVVHVBGGWKDGWBV-RIYZIHGNSA-N
XLogP3.20
TPSA137.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The IUPAC name of (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile (CID 155166100) is (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The canonical SMILES for (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is CCn1cc(Nc2nc(OC3CCCN(C(=O)/C(C#N)=C/C4CC4)C3)c3c(Cl)[nH]nc3n2)cn1.
What is the InChIKey of (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
The InChIKey is VVHVBGGWKDGWBV-RIYZIHGNSA-N. The full InChI is InChI=1S/C22H24ClN9O2/c1-2-32-11-15(10-25-32)26-22-27-19-17(18(23)29-30-19)20(28-22)34-16-4-3-7-31(12-16)21(33)14(9-24)8-13-5-6-13/h8,10-11,13,16H,2-7,12H2,1H3,(H2,26,27,28,29,30)/b14-8+.
What are the key properties of (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile?
(E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile has a molecular weight of 481.95 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[[3-chloro-6-[(1-ethylpyrazol-4-yl)amino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]oxy]piperidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile is sourced from PubChem (CID 155166100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).