N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide

C21H20N10O2 — CID 169111120

IUPACN'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccc(C#N)cn2)C(C)c2ncccn2)c1N
InChIInChI=1S/C21H20N10O2/c1-12(19-26-5-2-6-27-19)31(11-14-4-3-13(7-22)9-28-14)21(33)20(32)30-16-10-29-18(25)15(8-23)17(16)24/h2-6,8-10,12,23H,11H2,1H3,(H,30,32)(H4,24,25,29)/b23-8+
InChIKeyXXAWPMMJJISDEE-LIMNOBDPSA-N
MW444.46 g/mol
LogP1.03
Rot. Bonds6

About N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide

N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide (PubChem CID 169111120) has the molecular formula C21H20N10O2 and a molecular weight of 444.46 g/mol. Its IUPAC name is N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide.

Molecular Properties

Compound NameN'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide
PubChem CID169111120
Molecular FormulaC21H20N10O2
Molecular Weight444.46 g/mol
Exact Mass444.18
IUPAC NameN'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide
SMILES[H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccc(C#N)cn2)C(C)c2ncccn2)c1N
InChIInChI=1S/C21H20N10O2/c1-12(19-26-5-2-6-27-19)31(11-14-4-3-13(7-22)9-28-14)21(33)20(32)30-16-10-29-18(25)15(8-23)17(16)24/h2-6,8-10,12,23H,11H2,1H3,(H,30,32)(H4,24,25,29)/b23-8+
InChIKeyXXAWPMMJJISDEE-LIMNOBDPSA-N
XLogP1.03
TPSA200.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N',N'-bis(pyridin-2-ylmethyl)oxamide
CID 169112049
N-(4-amino-1,3-dihydrofuro[3,4-c]pyridin-7-yl)-N'-[(1R)-1-pyrimidin-2-ylethyl]-N'-[[5-(trifluoromethyl)-2-pyridinyl]methyl]oxamide
CID 171619261
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[(1R)-1-(3-fluoro-2-pyridinyl)ethyl]-3-methylquinoline-6-carboxamide
CID 156830557
N-[(5-cyano-2-pyridinyl)methyl]-4-[(4-methoxyphenyl)methylamino]-N-[(1R)-1-pyrimidin-2-ylethyl]-1,3-dihydrofuro[3,4-c][1,7]naphthyridine-8-carboxamide
CID 163382708
(5-acetyl-2-pyridinyl)methyl-[(1R)-1-pyrimidin-2-ylethyl]carbamic acid
CID 166709874
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
2-amino-N-[(4-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830648
2-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-[1-(2-fluorophenyl)ethyl]-3-methylquinoline-6-carboxamide
CID 166709843
4-amino-N-[[5-(difluoromethyl)-2-pyridinyl]methyl]-N-[(1R)-1-pyrimidin-2-ylethyl]-2,3-dihydro-1H-cyclopenta[c]quinoline-8-carboxamide
CID 163382655
2-amino-N-[(4-chloro-5-cyano-2-pyridinyl)methyl]-3-methyl-N-[(1R)-1-pyrimidin-2-ylethyl]quinoline-6-carboxamide
CID 156830834
2-amino-3-chloro-N-[[5-(difluoromethyl)-2-pyridinyl]methyl]-N-(1-pyrimidin-2-ylethyl)quinoline-6-carboxamide
CID 166710038
4-amino-N-[(5-cyano-2-pyridinyl)methyl]-N-(1-fluoropropan-2-yl)-1,3-dihydrofuro[3,4-c]quinoline-8-carboxamide
CID 163383193

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide?
The IUPAC name of N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide (CID 169111120) is N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide.
What is the SMILES notation for N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide?
The canonical SMILES for N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide is [H]/N=C/c1c(N)ncc(NC(=O)C(=O)N(Cc2ccc(C#N)cn2)C(C)c2ncccn2)c1N.
What is the InChIKey of N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide?
The InChIKey is XXAWPMMJJISDEE-LIMNOBDPSA-N. The full InChI is InChI=1S/C21H20N10O2/c1-12(19-26-5-2-6-27-19)31(11-14-4-3-13(7-22)9-28-14)21(33)20(32)30-16-10-29-18(25)15(8-23)17(16)24/h2-6,8-10,12,23H,11H2,1H3,(H,30,32)(H4,24,25,29)/b23-8+.
What are the key properties of N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide?
N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide has a molecular weight of 444.46 g/mol, XLogP of 1.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-pyridinyl)methyl]-N-(4,6-diamino-5-methanimidoyl-3-pyridinyl)-N'-(1-pyrimidin-2-ylethyl)oxamide is sourced from PubChem (CID 169111120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).