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

C17H25N7O — CID 18998597

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

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

4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (PubChem CID 18998597) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
PubChem CID18998597
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide
SMILESC/N=C(\N)N(C)CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1
InChIInChI=1S/C17H25N7O/c1-19-17(18)24(2)10-11-3-5-12(6-4-11)16(25)22-14-7-8-20-15-13(14)9-21-23-15/h7-9,11-12H,3-6,10H2,1-2H3,(H2,18,19)(H2,20,21,22,23,25)
InChIKeyYVSBNRKTHHBBCD-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'}

Analyze 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide (CID 18998597) is 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is C/N=C(\N)N(C)CC1CCC(C(=O)Nc2ccnc3[nH]ncc23)CC1.
What is the InChIKey of 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
The InChIKey is YVSBNRKTHHBBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-19-17(18)24(2)10-11-3-5-12(6-4-11)16(25)22-14-7-8-20-15-13(14)9-21-23-15/h7-9,11-12H,3-6,10H2,1-2H3,(H2,18,19)(H2,20,21,22,23,25).
What are the key properties of 4-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide?
4-[[methyl-(N'-methylcarbamimidoyl)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-[[methyl-(N'-methylcarbamimidoyl)amino]methyl]-N-(1H-pyrazolo[3,4-b]pyridin-4-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 18998597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).