methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

C24H29N5O3 — CID 58629399

IUPACmethyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCn1ncc2c(NC3CCCC(C(=O)OC)C3)c(C(=O)NCc3ccccc3)cnc21
InChIInChI=1S/C24H29N5O3/c1-3-29-22-19(15-27-29)21(28-18-11-7-10-17(12-18)24(31)32-2)20(14-25-22)23(30)26-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,3,7,10-13H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyBCPQDIAHUUIMJS-UHFFFAOYSA-N
MW435.53 g/mol
LogP3.52
Rot. Bonds7

About methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate

methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (PubChem CID 58629399) has the molecular formula C24H29N5O3 and a molecular weight of 435.53 g/mol. Its IUPAC name is methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
PubChem CID58629399
Molecular FormulaC24H29N5O3
Molecular Weight435.53 g/mol
Exact Mass435.23
IUPAC Namemethyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate
SMILESCCn1ncc2c(NC3CCCC(C(=O)OC)C3)c(C(=O)NCc3ccccc3)cnc21
InChIInChI=1S/C24H29N5O3/c1-3-29-22-19(15-27-29)21(28-18-11-7-10-17(12-18)24(31)32-2)20(14-25-22)23(30)26-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,3,7,10-13H2,1-2H3,(H,25,28)(H,26,30)
InChIKeyBCPQDIAHUUIMJS-UHFFFAOYSA-N
XLogP3.52
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate with MolForge

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Related Compounds

N-benzyl-4-[[(1R)-1-cyclohexylethyl]amino]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 139920791
N-benzyl-1-ethyl-4-[(2-oxoazepan-3-yl)amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 58629456
4-(cyclobutylamino)-1-ethyl-N-[[4-(methanesulfonamido)phenyl]methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011668
4-[(4-carbamoylcyclohexyl)amino]-1-ethyl-N-[(3-phenylphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 11518896
N-benzyl-1-ethyl-4-[[(2S)-1-methoxybutan-2-yl]amino]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 142872842
1-ethyl-4-[(4-methoxyiminocyclohexyl)amino]-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 87654004
N-benzyl-4-chloro-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 59854949
4-(cyclohexylamino)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 69011671
4-[[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]amino]-1-ethyl-N-[(4-methoxyphenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006041
N-[(4-cyanophenyl)methyl]-1-ethyl-4-(oxan-4-ylamino)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69007349
methyl 3-[[3-(benzylcarbamoyl)-8-ethyl-9H-pyrido[3,2-c]azepin-4-yl]amino]cyclohexane-1-carboxylate
CID 142872835
4-[(1-acetylpiperidin-4-yl)amino]-1-ethyl-N-[(3-fluorophenyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 69006000

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate (CID 58629399) is methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is CCn1ncc2c(NC3CCCC(C(=O)OC)C3)c(C(=O)NCc3ccccc3)cnc21.
What is the InChIKey of methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
The InChIKey is BCPQDIAHUUIMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O3/c1-3-29-22-19(15-27-29)21(28-18-11-7-10-17(12-18)24(31)32-2)20(14-25-22)23(30)26-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,3,7,10-13H2,1-2H3,(H,25,28)(H,26,30).
What are the key properties of methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate?
methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate has a molecular weight of 435.53 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(benzylcarbamoyl)-1-ethylpyrazolo[3,4-b]pyridin-4-yl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58629399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).