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

C17H25N7O — CID 57107952

IUPAC4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESCN(C)/C(N)=N/CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1
InChIInChI=1S/C17H25N7O/c1-24(2)17(18)20-9-11-3-5-12(6-4-11)16(25)22-14-7-8-19-15-13(14)10-21-23-15/h7-8,10-12H,3-6,9H2,1-2H3,(H2,18,20)(H2,19,21,22,23,25)
InChIKeyIHDKPJYJMDLSPX-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.58
Rot. Bonds4

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

4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 57107952) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID57107952
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESCN(C)/C(N)=N/CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1
InChIInChI=1S/C17H25N7O/c1-24(2)17(18)20-9-11-3-5-12(6-4-11)16(25)22-14-7-8-19-15-13(14)10-21-23-15/h7-8,10-12H,3-6,9H2,1-2H3,(H2,18,20)(H2,19,21,22,23,25)
InChIKeyIHDKPJYJMDLSPX-UHFFFAOYSA-N
XLogP1.58
TPSA112.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.58
H-Bond Donors ≤ 53
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-(2-aminopropan-2-yl)-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide;hydrate;dihydrochloride
CID 70284946
4-[[benzyl(carbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 139629820
4-[[(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 57288382
4-(aminomethyl)-N-(1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide;dihydrobromide
CID 18998617
4-[[[amino(ethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120634
4-[(diaminomethylideneamino)methyl]-N-[1-(oxolan-2-yl)pyrrolo[2,3-b]pyridin-4-yl]cyclohexane-1-carboxamide
CID 18998532
4-[[ethyl-(N'-ethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 57324118
4-[(diaminomethylideneamino)methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide;hydrate;dihydrochloride
CID 22120499
4-[[(N,N'-dimethylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)benzamide
CID 22120519
4-(aminomethyl)-N-(2,3-dioxo-1H-pyrrolo[2,3-b]pyridin-4-yl)cyclohexane-1-carboxamide
CID 18998596

Frequently Asked Questions

What is the IUPAC name of 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 57107952) is 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is CN(C)/C(N)=N/CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.
What is the InChIKey of 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is IHDKPJYJMDLSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-24(2)17(18)20-9-11-3-5-12(6-4-11)16(25)22-14-7-8-19-15-13(14)10-21-23-15/h7-8,10-12H,3-6,9H2,1-2H3,(H2,18,20)(H2,19,21,22,23,25).
What are the key properties of 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide has a molecular weight of 343.44 g/mol, XLogP of 1.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[amino(dimethylamino)methylidene]amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 57107952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).