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N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide

C28H32N6O2 — CID 118624071

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
SMILESCc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCNC5)c34)c2)ccc1C(C)C
InChIInChI=1S/C28H32N6O2/c1-17(2)23-10-9-21(14-18(23)3)32-27(35)19-6-4-7-20(15-19)31-24-11-13-30-26-25(24)28(34-33-26)36-22-8-5-12-29-16-22/h4,6-7,9-11,13-15,17,22,29H,5,8,12,16H2,1-3H3,(H,32,35)(H2,30,31,33,34)
InChIKeyBCQLHNSTYUGODL-UHFFFAOYSA-N
MW484.60 g/mol
LogP5.52
Rot. Bonds7

About N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide

N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide (PubChem CID 118624071) has the molecular formula C28H32N6O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
PubChem CID118624071
Molecular FormulaC28H32N6O2
Molecular Weight484.60 g/mol
Exact Mass484.26
IUPAC NameN-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
SMILESCc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCNC5)c34)c2)ccc1C(C)C
InChIInChI=1S/C28H32N6O2/c1-17(2)23-10-9-21(14-18(23)3)32-27(35)19-6-4-7-20(15-19)31-24-11-13-30-26-25(24)28(34-33-26)36-22-8-5-12-29-16-22/h4,6-7,9-11,13-15,17,22,29H,5,8,12,16H2,1-3H3,(H,32,35)(H2,30,31,33,34)
InChIKeyBCQLHNSTYUGODL-UHFFFAOYSA-N
XLogP5.52
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 55.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?
The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide (CID 118624071) is N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide.
What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?
The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide is Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCNC5)c34)c2)ccc1C(C)C.
What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?
The InChIKey is BCQLHNSTYUGODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O2/c1-17(2)23-10-9-21(14-18(23)3)32-27(35)19-6-4-7-20(15-19)31-24-11-13-30-26-25(24)28(34-33-26)36-22-8-5-12-29-16-22/h4,6-7,9-11,13-15,17,22,29H,5,8,12,16H2,1-3H3,(H,32,35)(H2,30,31,33,34).
What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide?
N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide has a molecular weight of 484.60 g/mol, XLogP of 5.52, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide is sourced from PubChem (CID 118624071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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