N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid

C67H71N15O7S2 — CID 161249326

IUPACN-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1
InChIInChI=1S/C33H34N8O3S.C26H24N6O2S.C8H13NO2/c1-40(23-12-13-23)18-5-9-28(42)41-19-4-6-22(20-41)35-31-29-26(16-17-34-30(29)38-39-31)44-24-14-10-21(11-15-24)32(43)37-33-36-25-7-2-3-8-27(25)45-33;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-9(7-4-5-7)6-2-3-8(10)11/h2-3,5,7-11,14-17,22-23H,4,6,12-13,18-20H2,1H3,(H,36,37,43)(H2,34,35,38,39);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2-3,7H,4-6H2,1H3,(H,10,11)/b9-5+;;3-2+/t22-;;/m1../s1
InChIKeyVBBFEDYZBZPERQ-YDQVIBBVSA-N
MW1262.54 g/mol
LogP12.74
Rot. Bonds20

About N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid

N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid (PubChem CID 161249326) has the molecular formula C67H71N15O7S2 and a molecular weight of 1262.54 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid
PubChem CID161249326
Molecular FormulaC67H71N15O7S2
Molecular Weight1262.54 g/mol
Exact Mass1261.51
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1
InChIInChI=1S/C33H34N8O3S.C26H24N6O2S.C8H13NO2/c1-40(23-12-13-23)18-5-9-28(42)41-19-4-6-22(20-41)35-31-29-26(16-17-34-30(29)38-39-31)44-24-14-10-21(11-15-24)32(43)37-33-36-25-7-2-3-8-27(25)45-33;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-9(7-4-5-7)6-2-3-8(10)11/h2-3,5,7-11,14-17,22-23H,4,6,12-13,18-20H2,1H3,(H,36,37,43)(H2,34,35,38,39);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2-3,7H,4-6H2,1H3,(H,10,11)/b9-5+;;3-2+/t22-;;/m1../s1
InChIKeyVBBFEDYZBZPERQ-YDQVIBBVSA-N
XLogP12.74
TPSA273.73 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001262.54
LogP ≤ 512.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid with MolForge

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Related Compounds

(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
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
N-(1,3-benzothiazol-2-yl)-4-[[3-[[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118636042
4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(1,5-dimethylpyrazol-3-yl)benzamide
CID 118623610
(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-(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
N-(4-methyl-1,3-thiazol-2-yl)-4-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623671
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
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)-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-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;4-[[3-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid
CID 162179543

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid (CID 161249326) is N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O=C(Nc1nc2ccccc2s1)c1ccc(Oc2ccnc3[nH]nc(NC4CCCCC4)c23)cc1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid?
The InChIKey is VBBFEDYZBZPERQ-YDQVIBBVSA-N. The full InChI is InChI=1S/C33H34N8O3S.C26H24N6O2S.C8H13NO2/c1-40(23-12-13-23)18-5-9-28(42)41-19-4-6-22(20-41)35-31-29-26(16-17-34-30(29)38-39-31)44-24-14-10-21(11-15-24)32(43)37-33-36-25-7-2-3-8-27(25)45-33;33-25(30-26-29-19-8-4-5-9-21(19)35-26)16-10-12-18(13-11-16)34-20-14-15-27-23-22(20)24(32-31-23)28-17-6-2-1-3-7-17;1-9(7-4-5-7)6-2-3-8(10)11/h2-3,5,7-11,14-17,22-23H,4,6,12-13,18-20H2,1H3,(H,36,37,43)(H2,34,35,38,39);4-5,8-15,17H,1-3,6-7H2,(H,29,30,33)(H2,27,28,31,32);2-3,7H,4-6H2,1H3,(H,10,11)/b9-5+;;3-2+/t22-;;/m1../s1.
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid?
N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid has a molecular weight of 1262.54 g/mol, XLogP of 12.74, 20 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-4-[[3-(cyclohexylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;N-(1,3-benzothiazol-2-yl)-4-[[3-[[(3R)-1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide;(E)-4-[cyclopropyl(methyl)amino]but-2-enoic acid is sourced from PubChem (CID 161249326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).