N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane

C23H35IN11OP — CID 142334174

IUPACN'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane
SMILESCC.COc1c(Nc2cc(N/C(N)=C/C=C(/C)N)nc3c2nc(C)n3PI)cccc1/C(N)=N/N(C)N
InChIInChI=1S/C21H29IN11OP.C2H6/c1-11(23)8-9-16(24)29-17-10-15(18-21(30-17)33(35-22)12(2)27-18)28-14-7-5-6-13(19(14)34-4)20(25)31-32(3)26;1-2/h5-10,35H,23-24,26H2,1-4H3,(H2,25,31)(H2,28,29,30);1-2H3/b11-8-,16-9+;
InChIKeyBDBOAGJRDAIDTE-VXJKTSIRSA-N
MW639.49 g/mol
LogP3.81
Rot. Bonds9

About N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane

N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane (PubChem CID 142334174) has the molecular formula C23H35IN11OP and a molecular weight of 639.49 g/mol. Its IUPAC name is N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane.

Molecular Properties

Compound NameN'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane
PubChem CID142334174
Molecular FormulaC23H35IN11OP
Molecular Weight639.49 g/mol
Exact Mass639.18
IUPAC NameN'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane
SMILESCC.COc1c(Nc2cc(N/C(N)=C/C=C(/C)N)nc3c2nc(C)n3PI)cccc1/C(N)=N/N(C)N
InChIInChI=1S/C21H29IN11OP.C2H6/c1-11(23)8-9-16(24)29-17-10-15(18-21(30-17)33(35-22)12(2)27-18)28-14-7-5-6-13(19(14)34-4)20(25)31-32(3)26;1-2/h5-10,35H,23-24,26H2,1-4H3,(H2,25,31)(H2,28,29,30);1-2H3/b11-8-,16-9+;
InChIKeyBDBOAGJRDAIDTE-VXJKTSIRSA-N
XLogP3.81
TPSA183.68 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500639.49
LogP ≤ 53.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane?
The IUPAC name of N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane (CID 142334174) is N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane.
What is the SMILES notation for N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane?
The canonical SMILES for N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane is CC.COc1c(Nc2cc(N/C(N)=C/C=C(/C)N)nc3c2nc(C)n3PI)cccc1/C(N)=N/N(C)N.
What is the InChIKey of N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane?
The InChIKey is BDBOAGJRDAIDTE-VXJKTSIRSA-N. The full InChI is InChI=1S/C21H29IN11OP.C2H6/c1-11(23)8-9-16(24)29-17-10-15(18-21(30-17)33(35-22)12(2)27-18)28-14-7-5-6-13(19(14)34-4)20(25)31-32(3)26;1-2/h5-10,35H,23-24,26H2,1-4H3,(H2,25,31)(H2,28,29,30);1-2H3/b11-8-,16-9+;.
What are the key properties of N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane?
N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane has a molecular weight of 639.49 g/mol, XLogP of 3.81, 9 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(methyl)amino]-3-[[5-[[(1E,3Z)-1,4-diaminopenta-1,3-dienyl]amino]-3-iodophosphanyl-2-methylimidazo[4,5-b]pyridin-7-yl]amino]-2-methoxybenzenecarboximidamide;ethane is sourced from PubChem (CID 142334174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).