4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide

C20H17N7O2 — CID 144992065

IUPAC4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide
SMILESC/N=C(\N)c1c(Oc2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)ccnc1N
InChIInChI=1S/C20H17N7O2/c1-24-18(22)17-15(7-9-26-19(17)23)29-14-4-2-13(3-5-14)20(28)27-16-10-12(11-21)6-8-25-16/h2-10H,1H3,(H2,22,24)(H2,23,26)(H,25,27,28)
InChIKeyLNZUKMFEYGXCSY-UHFFFAOYSA-N
MW387.40 g/mol
LogP2.31
Rot. Bonds5

About 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide

4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide (PubChem CID 144992065) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide.

Molecular Properties

Compound Name4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide
PubChem CID144992065
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide
SMILESC/N=C(\N)c1c(Oc2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)ccnc1N
InChIInChI=1S/C20H17N7O2/c1-24-18(22)17-15(7-9-26-19(17)23)29-14-4-2-13(3-5-14)20(28)27-16-10-12(11-21)6-8-25-16/h2-10H,1H3,(H2,22,24)(H2,23,26)(H,25,27,28)
InChIKeyLNZUKMFEYGXCSY-UHFFFAOYSA-N
XLogP2.31
TPSA152.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide?
The IUPAC name of 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide (CID 144992065) is 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide.
What is the SMILES notation for 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide?
The canonical SMILES for 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide is C/N=C(\N)c1c(Oc2ccc(C(=O)Nc3cc(C#N)ccn3)cc2)ccnc1N.
What is the InChIKey of 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide?
The InChIKey is LNZUKMFEYGXCSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-24-18(22)17-15(7-9-26-19(17)23)29-14-4-2-13(3-5-14)20(28)27-16-10-12(11-21)6-8-25-16/h2-10H,1H3,(H2,22,24)(H2,23,26)(H,25,27,28).
What are the key properties of 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide?
4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide has a molecular weight of 387.40 g/mol, XLogP of 2.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-amino-3-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]-N-(4-cyano-2-pyridinyl)benzamide is sourced from PubChem (CID 144992065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).