4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

C26H34N8O — CID 159629440

IUPAC4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(C#N)CC3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-32-14-11-22(12-15-32)33(2)25(35)20-5-7-21(8-6-20)30-26(28)31-24-23(4-3-13-29-24)34-16-9-19(18-27)10-17-34/h3-8,13,19,22H,9-12,14-17H2,1-2H3,(H3,28,29,30,31)
InChIKeyMOXVJEOGDIXEST-UHFFFAOYSA-N
MW474.61 g/mol
LogP3.05
Rot. Bonds5

About 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide

4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 159629440) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID159629440
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(C#N)CC3)cc2)CC1
InChIInChI=1S/C26H34N8O/c1-32-14-11-22(12-15-32)33(2)25(35)20-5-7-21(8-6-20)30-26(28)31-24-23(4-3-13-29-24)34-16-9-19(18-27)10-17-34/h3-8,13,19,22H,9-12,14-17H2,1-2H3,(H3,28,29,30,31)
InChIKeyMOXVJEOGDIXEST-UHFFFAOYSA-N
XLogP3.05
TPSA113.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(E)-N'-[3-[4-(aminomethoxy)piperidin-1-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 138702280
4-[[N'-[3-(4-fluoro-4-phenylpiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123856178
4-[[N'-[3-(4-hydroxy-4-phenylazepan-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 123937433
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-[3-(5-phenyl-2,3,4,7-tetrahydroazepin-1-yl)-2-pyridinyl]carbamimidoyl]amino]benzamide
CID 138702019
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[(E)-N'-(3-phenoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 138702138
N-methyl-N-(1-methylpiperidin-4-yl)-4-[[N'-(3-phenylmethoxy-2-pyridinyl)carbamimidoyl]amino]benzamide
CID 123448525
4-[[(E)-N'-[3-[1-(3-aminoazetidine-1-carbonyl)-3,6-dihydro-2H-pyridin-4-yl]-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide
CID 144802205
2-[3-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-pyridinyl]-1-[4-(3-methylpiperazine-1-carbonyl)phenyl]guanidine
CID 144801721
N-methyl-N-(1-methylpiperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110475007
4-ethyl-N-methyl-N-(1-pyridin-2-ylpiperidin-4-yl)benzamide
CID 47091378
3-[[methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]pyridine-2-carboxylic acid
CID 104743192
2-(azepan-1-yl)-N-methyl-N-(1-methylpiperidin-4-yl)pyridine-3-carboxamide
CID 84576935

Frequently Asked Questions

What is the IUPAC name of 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide (CID 159629440) is 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(N(C)C(=O)c2ccc(NC(N)=Nc3ncccc3N3CCC(C#N)CC3)cc2)CC1.
What is the InChIKey of 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is MOXVJEOGDIXEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-32-14-11-22(12-15-32)33(2)25(35)20-5-7-21(8-6-20)30-26(28)31-24-23(4-3-13-29-24)34-16-9-19(18-27)10-17-34/h3-8,13,19,22H,9-12,14-17H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide?
4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 474.61 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N'-[3-(4-cyanopiperidin-1-yl)-2-pyridinyl]carbamimidoyl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 159629440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).