4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide

C22H27N7O — CID 139629820

IUPAC4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)N(Cc1ccccc1)CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1
InChIInChI=1S/C22H27N7O/c23-22(24)29(13-15-4-2-1-3-5-15)14-16-6-8-17(9-7-16)21(30)27-19-10-11-25-20-18(19)12-26-28-20/h1-5,10-12,16-17H,6-9,13-14H2,(H3,23,24)(H2,25,26,27,28,30)
InChIKeyUEQCUSLPOXEQCS-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.10
Rot. Bonds6

About 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide

4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 139629820) has the molecular formula C22H27N7O and a molecular weight of 405.51 g/mol. Its IUPAC name is 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID139629820
Molecular FormulaC22H27N7O
Molecular Weight405.51 g/mol
Exact Mass405.23
IUPAC Name4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)N(Cc1ccccc1)CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1
InChIInChI=1S/C22H27N7O/c23-22(24)29(13-15-4-2-1-3-5-15)14-16-6-8-17(9-7-16)21(30)27-19-10-11-25-20-18(19)12-26-28-20/h1-5,10-12,16-17H,6-9,13-14H2,(H3,23,24)(H2,25,26,27,28,30)
InChIKeyUEQCUSLPOXEQCS-UHFFFAOYSA-N
XLogP3.10
TPSA123.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 18998597
4-(aminomethyl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrobromide
CID 22353672
4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 57107952
4-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
CID 70284946
4-[1-[carbamimidoyl(methyl)amino]ethyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 18998529
N,N-dibenzylcyclopropanecarboximidamide
CID 63175386
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
1,1-dibenzylguanidine
CID 9487
4-(aminomethyl)-N-[1-(phenylmethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide;hydrate
CID 18998585
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 57324118
4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 57288382

Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 139629820) is 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is [H]/N=C(\N)N(Cc1ccccc1)CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.
What is the InChIKey of 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is UEQCUSLPOXEQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O/c23-22(24)29(13-15-4-2-1-3-5-15)14-16-6-8-17(9-7-16)21(30)27-19-10-11-25-20-18(19)12-26-28-20/h1-5,10-12,16-17H,6-9,13-14H2,(H3,23,24)(H2,25,26,27,28,30).
What are the key properties of 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 405.51 g/mol, XLogP of 3.10, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 139629820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).