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

C27H24N6O2 — CID 118635903

IUPAC(E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile
SMILESCc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/c5ccccc5)C4)c23)cc1
InChIInChI=1S/C27H24N6O2/c1-18-7-9-22(10-8-18)35-23-11-13-29-25-24(23)26(32-31-25)30-21-12-14-33(17-21)27(34)20(16-28)15-19-5-3-2-4-6-19/h2-11,13,15,21H,12,14,17H2,1H3,(H2,29,30,31,32)/b20-15+/t21-/m1/s1
InChIKeyONKJWEKASNFRRH-LSSXRZCCSA-N
MW464.53 g/mol
LogP4.68
Rot. Bonds6

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

(E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile (PubChem CID 118635903) has the molecular formula C27H24N6O2 and a molecular weight of 464.53 g/mol. Its IUPAC name is (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile
PubChem CID118635903
Molecular FormulaC27H24N6O2
Molecular Weight464.53 g/mol
Exact Mass464.20
IUPAC Name(E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile
SMILESCc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/c5ccccc5)C4)c23)cc1
InChIInChI=1S/C27H24N6O2/c1-18-7-9-22(10-8-18)35-23-11-13-29-25-24(23)26(32-31-25)30-21-12-14-33(17-21)27(34)20(16-28)15-19-5-3-2-4-6-19/h2-11,13,15,21H,12,14,17H2,1H3,(H2,29,30,31,32)/b20-15+/t21-/m1/s1
InChIKeyONKJWEKASNFRRH-LSSXRZCCSA-N
XLogP4.68
TPSA106.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 54.68
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)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile with MolForge

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Related Compounds

(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
(Z)-3-(1H-imidazol-2-yl)-2-[3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]prop-2-enenitrile
CID 118623184
(E)-4-[cyclopropyl(methyl)amino]-1-[3-[[4-(3-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]but-2-en-1-one
CID 118623173
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one
CID 118623239
2-[[3-[[1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-5-phenoxybenzonitrile
CID 118623285
(E)-1-[(3R)-3-[[4-(4-chlorophenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidin-1-yl]-4-(methylamino)but-2-en-1-one
CID 118638678
4-[[3-[[1-(1-cyanocyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methyl-2-pyridinyl)benzamide
CID 118623440
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyrimidin-2-ylbenzamide
CID 118623270
CID 161286869
CID 161286869
N-(4-methyl-2-pyridinyl)-4-[[3-[[(3R)-1-(pyridine-2-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623188
(E)-4-[cyclopropyl(methyl)amino]-1-[(3R)-3-[[4-(2-methyl-4-phenoxyphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl]but-2-en-1-one;hydrochloride
CID 118623726
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(4-methoxy-2-pyridinyl)benzamide
CID 118623267

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile (CID 118635903) is (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile is Cc1ccc(Oc2ccnc3[nH]nc(N[C@@H]4CCN(C(=O)/C(C#N)=C/c5ccccc5)C4)c23)cc1.
What is the InChIKey of (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile?
The InChIKey is ONKJWEKASNFRRH-LSSXRZCCSA-N. The full InChI is InChI=1S/C27H24N6O2/c1-18-7-9-22(10-8-18)35-23-11-13-29-25-24(23)26(32-31-25)30-21-12-14-33(17-21)27(34)20(16-28)15-19-5-3-2-4-6-19/h2-11,13,15,21H,12,14,17H2,1H3,(H2,29,30,31,32)/b20-15+/t21-/m1/s1.
What are the key properties of (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile?
(E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile has a molecular weight of 464.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(3R)-3-[[4-(4-methylphenoxy)-1H-pyrazolo[3,4-b]pyridin-3-yl]amino]pyrrolidine-1-carbonyl]-3-phenylprop-2-enenitrile is sourced from PubChem (CID 118635903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).