4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide

C58H68N14O7S2 — CID 159471161

IUPAC4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide
SMILESCN1CCC(C(=O)O)CC1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCN(C(=O)C6CCN(C)CC6)C5)c34)cc2)s1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCNC5)c34)cc2)s1
InChIInChI=1S/C29H33N7O3S.C22H22N6O2S.C7H13NO2/c1-18-16-31-29(40-18)32-27(37)19-5-7-22(8-6-19)39-23-9-12-30-26-24(23)25(33-34-26)21-4-3-13-36(17-21)28(38)20-10-14-35(2)15-11-20;1-13-11-25-22(31-13)26-21(29)14-4-6-16(7-5-14)30-17-8-10-24-20-18(17)19(27-28-20)15-3-2-9-23-12-15;1-8-4-2-6(3-5-8)7(9)10/h5-9,12,16,20-21H,3-4,10-11,13-15,17H2,1-2H3,(H,30,33,34)(H,31,32,37);4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,24,27,28)(H,25,26,29);6H,2-5H2,1H3,(H,9,10)
InChIKeyLVVBTRKCPBHVBT-UHFFFAOYSA-N
MW1137.41 g/mol
LogP9.46
Rot. Bonds12

About 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide

4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide (PubChem CID 159471161) has the molecular formula C58H68N14O7S2 and a molecular weight of 1137.41 g/mol. Its IUPAC name is 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide.

Molecular Properties

Compound Name4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide
PubChem CID159471161
Molecular FormulaC58H68N14O7S2
Molecular Weight1137.41 g/mol
Exact Mass1136.48
IUPAC Name4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide
SMILESCN1CCC(C(=O)O)CC1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCN(C(=O)C6CCN(C)CC6)C5)c34)cc2)s1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCNC5)c34)cc2)s1
InChIInChI=1S/C29H33N7O3S.C22H22N6O2S.C7H13NO2/c1-18-16-31-29(40-18)32-27(37)19-5-7-22(8-6-19)39-23-9-12-30-26-24(23)25(33-34-26)21-4-3-13-36(17-21)28(38)20-10-14-35(2)15-11-20;1-13-11-25-22(31-13)26-21(29)14-4-6-16(7-5-14)30-17-8-10-24-20-18(17)19(27-28-20)15-3-2-9-23-12-15;1-8-4-2-6(3-5-8)7(9)10/h5-9,12,16,20-21H,3-4,10-11,13-15,17H2,1-2H3,(H,30,33,34)(H,31,32,37);4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,24,27,28)(H,25,26,29);6H,2-5H2,1H3,(H,9,10)
InChIKeyLVVBTRKCPBHVBT-UHFFFAOYSA-N
XLogP9.46
TPSA261.70 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001137.41
LogP ≤ 59.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Analyze 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide?
The IUPAC name of 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide (CID 159471161) is 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide.
What is the SMILES notation for 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide?
The canonical SMILES for 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide is CN1CCC(C(=O)O)CC1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCN(C(=O)C6CCN(C)CC6)C5)c34)cc2)s1.Cc1cnc(NC(=O)c2ccc(Oc3ccnc4n[nH]c(C5CCCNC5)c34)cc2)s1.
What is the InChIKey of 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide?
The InChIKey is LVVBTRKCPBHVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3S.C22H22N6O2S.C7H13NO2/c1-18-16-31-29(40-18)32-27(37)19-5-7-22(8-6-19)39-23-9-12-30-26-24(23)25(33-34-26)21-4-3-13-36(17-21)28(38)20-10-14-35(2)15-11-20;1-13-11-25-22(31-13)26-21(29)14-4-6-16(7-5-14)30-17-8-10-24-20-18(17)19(27-28-20)15-3-2-9-23-12-15;1-8-4-2-6(3-5-8)7(9)10/h5-9,12,16,20-21H,3-4,10-11,13-15,17H2,1-2H3,(H,30,33,34)(H,31,32,37);4-8,10-11,15,23H,2-3,9,12H2,1H3,(H,24,27,28)(H,25,26,29);6H,2-5H2,1H3,(H,9,10).
What are the key properties of 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide?
4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide has a molecular weight of 1137.41 g/mol, XLogP of 9.46, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[1-(1-methylpiperidine-4-carbonyl)piperidin-3-yl]-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(5-methyl-1,3-thiazol-2-yl)benzamide;1-methylpiperidine-4-carboxylic acid;N-(5-methyl-1,3-thiazol-2-yl)-4-[(3-piperidin-3-yl-2H-pyrazolo[3,4-b]pyridin-4-yl)oxy]benzamide is sourced from PubChem (CID 159471161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).