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

C32H36N6O3 — CID 118623718

IUPAC3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCN(C(=O)C6CC6)C5)c34)c2)ccc1C(C)C
InChIInChI=1S/C32H36N6O3/c1-19(2)26-12-11-24(16-20(26)3)35-30(39)22-6-4-7-23(17-22)34-27-13-14-33-29-28(27)31(37-36-29)41-25-8-5-15-38(18-25)32(40)21-9-10-21/h4,6-7,11-14,16-17,19,21,25H,5,8-10,15,18H2,1-3H3,(H,35,39)(H2,33,34,36,37)
InChIKeyQBZHJNPCYHBAOG-UHFFFAOYSA-N
MW552.68 g/mol
LogP6.17
Rot. Bonds8

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

3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (PubChem CID 118623718) has the molecular formula C32H36N6O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.

Molecular Properties

Compound Name3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
PubChem CID118623718
Molecular FormulaC32H36N6O3
Molecular Weight552.68 g/mol
Exact Mass552.28
IUPAC Name3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
SMILESCc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCN(C(=O)C6CC6)C5)c34)c2)ccc1C(C)C
InChIInChI=1S/C32H36N6O3/c1-19(2)26-12-11-24(16-20(26)3)35-30(39)22-6-4-7-23(17-22)34-27-13-14-33-29-28(27)31(37-36-29)41-25-8-5-15-38(18-25)32(40)21-9-10-21/h4,6-7,11-14,16-17,19,21,25H,5,8-10,15,18H2,1-3H3,(H,35,39)(H2,33,34,36,37)
InChIKeyQBZHJNPCYHBAOG-UHFFFAOYSA-N
XLogP6.17
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide with MolForge

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Related Compounds

N-(3-methyl-4-propan-2-ylphenyl)-3-[(3-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
CID 118624071
N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[(3R)-1-prop-2-enoylpiperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
CID 118623496
N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-[[1-(morpholine-4-carbonyl)piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]benzamide
CID 118623908
3-[[3-[[1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 118623827
N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
CID 118623345
N-(3,4-dimethylphenyl)-3-(pyrimidin-2-ylamino)benzamide
CID 35374224
3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 144991973
[3-(4,6-dimethylpyrimidin-2-yl)oxypiperidin-1-yl]-(4-propan-2-ylcyclohexyl)methanone
CID 122257980
3-[4-amino-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(3-methyl-4-propan-2-ylphenyl)benzamide;hydrochloride
CID 71513578
3-ethyl-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 142077467
N-[3-[4-(azepane-1-carbonyl)piperidine-1-carbonyl]phenyl]pyridine-3-carboxamide
CID 55633554
[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-[3-(pyrazin-2-ylamino)phenyl]methanone
CID 124690900

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The IUPAC name of 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide (CID 118623718) is 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide.
What is the SMILES notation for 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The canonical SMILES for 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is Cc1cc(NC(=O)c2cccc(Nc3ccnc4[nH]nc(OC5CCCN(C(=O)C6CC6)C5)c34)c2)ccc1C(C)C.
What is the InChIKey of 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
The InChIKey is QBZHJNPCYHBAOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O3/c1-19(2)26-12-11-24(16-20(26)3)35-30(39)22-6-4-7-23(17-22)34-27-13-14-33-29-28(27)31(37-36-29)41-25-8-5-15-38(18-25)32(40)21-9-10-21/h4,6-7,11-14,16-17,19,21,25H,5,8-10,15,18H2,1-3H3,(H,35,39)(H2,33,34,36,37).
What are the key properties of 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide?
3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide has a molecular weight of 552.68 g/mol, XLogP of 6.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[1-(cyclopropanecarbonyl)piperidin-3-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]-N-(3-methyl-4-propan-2-ylphenyl)benzamide is sourced from PubChem (CID 118623718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).