N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

C21H22N8O2 — CID 139515152

IUPACN-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CN(/C(N)=N/[H])C1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
InChIInChI=1S/C21H22N8O2/c1-12-5-6-13(18(22)27-19(30)14-10-28(11-14)21(23)24)8-15(12)26-20(31)16-9-25-17-4-2-3-7-29(16)17/h2-9,14H,10-11H2,1H3,(H3,23,24)(H,26,31)(H2,22,27,30)
InChIKeyBJKZZLBASVWIMH-UHFFFAOYSA-N
MW418.46 g/mol
LogP1.16
Rot. Bonds4

About N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide

N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 139515152) has the molecular formula C21H22N8O2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID139515152
Molecular FormulaC21H22N8O2
Molecular Weight418.46 g/mol
Exact Mass418.19
IUPAC NameN-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
SMILES[H]/N=C(\NC(=O)C1CN(/C(N)=N/[H])C1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1
InChIInChI=1S/C21H22N8O2/c1-12-5-6-13(18(22)27-19(30)14-10-28(11-14)21(23)24)8-15(12)26-20(31)16-9-25-17-4-2-3-7-29(16)17/h2-9,14H,10-11H2,1H3,(H3,23,24)(H,26,31)(H2,22,27,30)
InChIKeyBJKZZLBASVWIMH-UHFFFAOYSA-N
XLogP1.16
TPSA152.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 51.16
H-Bond Donors ≤ 55
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

N-[5-[N'-(azetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 123638257
N-[5-[N-(cyclopropanecarboximidoyl)-N-cyclopropylcarbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 176677272
N-[5-[N'-[4-(3,3-difluorocyclobutanecarbonyl)-3,5-dihydro-2H-pyrazin-6-yl]carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 176677221
N-[5-[(2Z)-2-[(3,3-difluorocyclobutyl)hydrazinylidene]ethanimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide;molecular hydrogen;hydroiodide
CID 176677204
methyl 3-[6-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]pyridazin-3-yl]azetidine-1-carboxylate
CID 171795393
N-(2-methyl-5-nitrophenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 171795486
N-[2-methyl-5-[N'-[4-(trifluoromethyl)-2-pyridinyl]carbamimidoyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 176677255
N-[5-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 71280864
N-[2-methyl-5-(1-methylpyrazol-3-yl)phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 171795473
ethane;N-[2-methyl-5-[(prop-1-en-2-ylamino)methyl]phenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 144771657
N-[5-(7-chloro-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 176617365
methyl 3-[5-[3-(imidazo[1,2-a]pyridine-3-carbonylamino)-4-methylphenyl]imidazol-1-yl]azetidine-1-carboxylate
CID 171795291

Frequently Asked Questions

What is the IUPAC name of N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 139515152) is N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide is [H]/N=C(\NC(=O)C1CN(/C(N)=N/[H])C1)c1ccc(C)c(NC(=O)c2cnc3ccccn23)c1.
What is the InChIKey of N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is BJKZZLBASVWIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N8O2/c1-12-5-6-13(18(22)27-19(30)14-10-28(11-14)21(23)24)8-15(12)26-20(31)16-9-25-17-4-2-3-7-29(16)17/h2-9,14H,10-11H2,1H3,(H3,23,24)(H,26,31)(H2,22,27,30).
What are the key properties of N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide?
N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 1.16, 4 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[N-(1-carbamimidoylazetidine-3-carbonyl)carbamimidoyl]-2-methylphenyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 139515152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).