4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide

C22H21N7O — CID 166690723

IUPAC4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide
SMILES[H]/N=C/N(/C(=N/[H])c1cccc(NC(=O)c2cc(-c3ccc(N)nc3)ccn2)c1)C1CC1
InChIInChI=1S/C22H21N7O/c23-13-29(18-5-6-18)21(25)15-2-1-3-17(10-15)28-22(30)19-11-14(8-9-26-19)16-4-7-20(24)27-12-16/h1-4,7-13,18,23,25H,5-6H2,(H2,24,27)(H,28,30)/b23-13+,25-21+
InChIKeyDCVMDQXQIKALJH-FPHXPTTQSA-N
MW399.46 g/mol
LogP3.37
Rot. Bonds6

About 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide

4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide (PubChem CID 166690723) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide
PubChem CID166690723
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide
SMILES[H]/N=C/N(/C(=N/[H])c1cccc(NC(=O)c2cc(-c3ccc(N)nc3)ccn2)c1)C1CC1
InChIInChI=1S/C22H21N7O/c23-13-29(18-5-6-18)21(25)15-2-1-3-17(10-15)28-22(30)19-11-14(8-9-26-19)16-4-7-20(24)27-12-16/h1-4,7-13,18,23,25H,5-6H2,(H2,24,27)(H,28,30)/b23-13+,25-21+
InChIKeyDCVMDQXQIKALJH-FPHXPTTQSA-N
XLogP3.37
TPSA131.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 53.37
H-Bond Donors ≤ 54
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-[3-(N-methanimidoyl-N-methylcarbamimidoyl)phenyl]-2-phenylpyridine-4-carboxamide
CID 166690880
N-[3-(N-cyclopropyl-N-methanimidoyl-N'-methylcarbamimidoyl)cyclohexa-1,5-dien-1-yl]-4-pyridin-3-ylpyridine-2-carboxamide
CID 155359164
N-[4-(6-cyclopropyl-3-pyridinyl)-2-pyridinyl]-6-(N-methanimidoyl-N-propan-2-ylcarbamimidoyl)pyridine-2-carboxamide
CID 134533164
N-(3-acetylphenyl)-4-(cyclopentylamino)pyridine-2-carboxamide
CID 109204307
4-[6-(cyclobutylmethyl)-3-pyridinyl]-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 158914878
N-[3-(4-cyclobutyl-4-methyl-1,2,4-triazol-4-ium-3-yl)phenyl]-4-(6-cyclopropyl-3-pyridinyl)pyridine-2-carboxamide
CID 123322906
2-N-(3-acetylphenyl)-4-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080814
4-(6-tert-butyl-3-pyridinyl)-N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]pyridine-2-carboxamide
CID 58103028
N-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)phenyl]-4-pyridin-3-ylpyridine-2-carboxamide
CID 58102999
2-N-(3-acetylphenyl)-4-N-phenylpyridine-2,4-dicarboxamide
CID 109090859
4-N-(3-acetylphenyl)-2-N-cyclopentylpyridine-2,4-dicarboxamide
CID 109080981
N-(6-amino-3-pyridinyl)-3-chlorobenzamide
CID 62899569

Frequently Asked Questions

What is the IUPAC name of 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide (CID 166690723) is 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide is [H]/N=C/N(/C(=N/[H])c1cccc(NC(=O)c2cc(-c3ccc(N)nc3)ccn2)c1)C1CC1.
What is the InChIKey of 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide?
The InChIKey is DCVMDQXQIKALJH-FPHXPTTQSA-N. The full InChI is InChI=1S/C22H21N7O/c23-13-29(18-5-6-18)21(25)15-2-1-3-17(10-15)28-22(30)19-11-14(8-9-26-19)16-4-7-20(24)27-12-16/h1-4,7-13,18,23,25H,5-6H2,(H2,24,27)(H,28,30)/b23-13+,25-21+.
What are the key properties of 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide?
4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 3.37, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-amino-3-pyridinyl)-N-[3-(N-cyclopropyl-N-methanimidoylcarbamimidoyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 166690723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).