N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane

C20H30N8O2 — CID 169114984

IUPACN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane
SMILESCC.[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccnn2C)c1N
InChIInChI=1S/C18H24N8O2.C2H6/c1-10-3-4-14(13-5-6-23-25(13)2)26(9-10)18(28)17(27)24-12-8-22-16(21)11(7-19)15(12)20;1-2/h5-8,10,14,19H,3-4,9H2,1-2H3,(H,24,27)(H4,20,21,22);1-2H3/b19-7+;/t10-,14-;/m1./s1
InChIKeyOZMRCHQCZXWJSS-GWORWZOUSA-N
MW414.51 g/mol
LogP1.94
Rot. Bonds3

About N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane (PubChem CID 169114984) has the molecular formula C20H30N8O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane.

Molecular Properties

Compound NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane
PubChem CID169114984
Molecular FormulaC20H30N8O2
Molecular Weight414.51 g/mol
Exact Mass414.25
IUPAC NameN-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane
SMILESCC.[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccnn2C)c1N
InChIInChI=1S/C18H24N8O2.C2H6/c1-10-3-4-14(13-5-6-23-25(13)2)26(9-10)18(28)17(27)24-12-8-22-16(21)11(7-19)15(12)20;1-2/h5-8,10,14,19H,3-4,9H2,1-2H3,(H,24,27)(H4,20,21,22);1-2H3/b19-7+;/t10-,14-;/m1./s1
InChIKeyOZMRCHQCZXWJSS-GWORWZOUSA-N
XLogP1.94
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane?
The IUPAC name of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane (CID 169114984) is N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane.
What is the SMILES notation for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane?
The canonical SMILES for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane is CC.[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N2C[C@H](C)CC[C@@H]2c2ccnn2C)c1N.
What is the InChIKey of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane?
The InChIKey is OZMRCHQCZXWJSS-GWORWZOUSA-N. The full InChI is InChI=1S/C18H24N8O2.C2H6/c1-10-3-4-14(13-5-6-23-25(13)2)26(9-10)18(28)17(27)24-12-8-22-16(21)11(7-19)15(12)20;1-2/h5-8,10,14,19H,3-4,9H2,1-2H3,(H,24,27)(H4,20,21,22);1-2H3/b19-7+;/t10-,14-;/m1./s1.
What are the key properties of N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane?
N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane has a molecular weight of 414.51 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-2-[(2R,5R)-5-methyl-2-(2-methylpyrazol-3-yl)piperidin-1-yl]-2-oxoacetamide;ethane is sourced from PubChem (CID 169114984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).