(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile

C24H24N6O2 — CID 118635900

IUPAC(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
SMILESCc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/C5CC5)C4)c23)cc1
InChIInChI=1S/C24H24N6O2/c1-15-2-6-19(7-3-15)32-20-8-10-26-22-21(20)23(29-28-22)27-18-9-11-30(14-18)24(31)17(13-25)12-16-4-5-16/h2-3,6-8,10,12,16,18H,4-5,9,11,14H2,1H3,(H2,26,27,28,29)/b17-12+/t18-/m1/s1
InChIKeyJKMYDOGTJMTORD-XCMFGDQWSA-N
MW428.50 g/mol
LogP3.93
Rot. Bonds6

About (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile

(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile (PubChem CID 118635900) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
PubChem CID118635900
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
SMILESCc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/C5CC5)C4)c23)cc1
InChIInChI=1S/C24H24N6O2/c1-15-2-6-19(7-3-15)32-20-8-10-26-22-21(20)23(29-28-22)27-18-9-11-30(14-18)24(31)17(13-25)12-16-4-5-16/h2-3,6-8,10,12,16,18H,4-5,9,11,14H2,1H3,(H2,26,27,28,29)/b17-12+/t18-/m1/s1
InChIKeyJKMYDOGTJMTORD-XCMFGDQWSA-N
XLogP3.93
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?
The IUPAC name of (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile (CID 118635900) is (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile.
What is the SMILES notation for (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?
The canonical SMILES for (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile is Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/C5CC5)C4)c23)cc1.
What is the InChIKey of (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?
The InChIKey is JKMYDOGTJMTORD-XCMFGDQWSA-N. The full InChI is InChI=1S/C24H24N6O2/c1-15-2-6-19(7-3-15)32-20-8-10-26-22-21(20)23(29-28-22)27-18-9-11-30(14-18)24(31)17(13-25)12-16-4-5-16/h2-3,6-8,10,12,16,18H,4-5,9,11,14H2,1H3,(H2,26,27,28,29)/b17-12+/t18-/m1/s1.
What are the key properties of (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile?
(E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile has a molecular weight of 428.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-cyclopropyl-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 118635900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).