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

C33H34N8O3S — CID 118623341

IUPACN-(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
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1
InChIInChI=1S/C33H34N8O3S/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/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)/b9-5+/t22-/m1/s1
InChIKeyAEUFNYDQBOFZLU-FSNDINTDSA-N
MW622.76 g/mol
LogP5.67
Rot. Bonds10

About 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

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 (PubChem CID 118623341) has the molecular formula C33H34N8O3S and a molecular weight of 622.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID118623341
Molecular FormulaC33H34N8O3S
Molecular Weight622.76 g/mol
Exact Mass622.25
IUPAC NameN-(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
SMILESCN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1
InChIInChI=1S/C33H34N8O3S/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/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)/b9-5+/t22-/m1/s1
InChIKeyAEUFNYDQBOFZLU-FSNDINTDSA-N
XLogP5.67
TPSA128.37 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.76
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

1-N-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide
CID 24876022
1-N'-(4-fluorophenyl)-1-N'-[6-[(3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-1,3-benzothiazol-2-yl]cyclopropane-1,1-dicarboxamide
CID 68513377
N-(2-morpholin-4-ylethyl)-6-[2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]-1,3-thiazol-5-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
CID 87228085
4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)benzamide;2,2,2-trifluoroacetate
CID 118623151
[(3R)-3-[[1-[(4-methoxyphenyl)methyl]-4-[4-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenoxy]pyrazolo[3,4-b]pyridin-3-yl]amino]piperidin-1-yl] 2,2,2-trifluoroacetate
CID 118623157
4-[[3-[[(3R)-1-propanoylpyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623198
4-[[3-[(1-propanoylpyrrolidin-3-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623200
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-(trifluoromethyl)pyridin-2-yl]benzamide
CID 118623236
4-[[3-[[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623237
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide
CID 118623242
3-[1-[(4-methoxyphenyl)methyl]-3-(piperidin-3-ylamino)pyrazolo[3,4-b]pyridin-4-yl]oxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
CID 118623458
N-(5-ethyl-1,3-thiazol-2-yl)-4-[1-[(4-methoxyphenyl)methyl]-3-[[(3R)-piperidin-1-ium-3-yl]amino]pyrazolo[3,4-b]pyridin-4-yl]oxybenzamide;2,2,2-trifluoroacetate
CID 118623521

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 118623341) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C/C=C/C(=O)N1CCC[C@@H](Nc2n[nH]c3nccc(Oc4ccc(C(=O)Nc5nc6ccccc6s5)cc4)c23)C1)C1CC1.
What is the InChIKey of 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?
The InChIKey is AEUFNYDQBOFZLU-FSNDINTDSA-N. The full InChI is InChI=1S/C33H34N8O3S/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/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)/b9-5+/t22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 622.76 g/mol, XLogP of 5.67, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118623341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).