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

C27H30N6O2 — CID 118623345

IUPACN-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3ccnc4[nH]nc(NC5CCNC5)c34)c2)ccc1C(C)C
InChIInChI=1S/C27H30N6O2/c1-16(2)22-8-7-19(13-17(22)3)31-27(34)18-5-4-6-21(14-18)35-23-10-12-29-25-24(23)26(33-32-25)30-20-9-11-28-15-20/h4-8,10,12-14,16,20,28H,9,11,15H2,1-3H3,(H,31,34)(H2,29,30,32,33)
InChIKeyLTWUGLDROXDJRQ-UHFFFAOYSA-N
MW470.58 g/mol
LogP5.21
Rot. Bonds7

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

N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (PubChem CID 118623345) has the molecular formula C27H30N6O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.

Molecular Properties

Compound NameN-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
PubChem CID118623345
Molecular FormulaC27H30N6O2
Molecular Weight470.58 g/mol
Exact Mass470.24
IUPAC NameN-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide
SMILESCc1cc(NC(=O)c2cccc(Oc3ccnc4[nH]nc(NC5CCNC5)c34)c2)ccc1C(C)C
InChIInChI=1S/C27H30N6O2/c1-16(2)22-8-7-19(13-17(22)3)31-27(34)18-5-4-6-21(14-18)35-23-10-12-29-25-24(23)26(33-32-25)30-20-9-11-28-15-20/h4-8,10,12-14,16,20,28H,9,11,15H2,1-3H3,(H,31,34)(H2,29,30,32,33)
InChIKeyLTWUGLDROXDJRQ-UHFFFAOYSA-N
XLogP5.21
TPSA103.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-[[2-amino-3-(pyrrolidin-3-ylcarbamothioyl)-4-pyridinyl]oxy]-N-(3-methyl-4-propan-2-ylphenyl)benzamide
CID 144991973
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-piperidin-3-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]benzamide
CID 118624071
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
4-[[3-(piperidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-pyridin-2-ylbenzamide
CID 118623845
4-[[3-[[(3R)-piperidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 118623608
4-(2-fluorophenoxy)-N-pyrrolidin-3-yl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 141188398
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
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
4-[[3-[[(3R)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;cyclopropanecarboxylic acid;4-[[3-[[(3R)-pyrrolidin-3-yl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide;hydrochloride
CID 157171079
4-(2-fluorophenoxy)-N-piperidin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-amine
CID 141188379

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The IUPAC name of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide (CID 118623345) is N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide.
What is the SMILES notation for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The canonical SMILES for N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is Cc1cc(NC(=O)c2cccc(Oc3ccnc4[nH]nc(NC5CCNC5)c34)c2)ccc1C(C)C.
What is the InChIKey of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
The InChIKey is LTWUGLDROXDJRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O2/c1-16(2)22-8-7-19(13-17(22)3)31-27(34)18-5-4-6-21(14-18)35-23-10-12-29-25-24(23)26(33-32-25)30-20-9-11-28-15-20/h4-8,10,12-14,16,20,28H,9,11,15H2,1-3H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide?
N-(3-methyl-4-propan-2-ylphenyl)-3-[[3-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide has a molecular weight of 470.58 g/mol, XLogP of 5.21, 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-(pyrrolidin-3-ylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]benzamide is sourced from PubChem (CID 118623345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).