N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride

C24H32Cl3N7O2 — CID 162320818

IUPACN-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCNC(=O)Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C24H29N7O2.3ClH/c25-24(26)29-14-7-13-27-21(32)17-31-20(19-10-5-2-6-11-19)16-30-22(23(31)33)28-15-12-18-8-3-1-4-9-18;;;/h1-6,8-11,16H,7,12-15,17H2,(H,27,32)(H,28,30)(H4,25,26,29);3*1H
InChIKeyQMYZJJCBZFNKGN-UHFFFAOYSA-N
MW556.93 g/mol
LogP2.61
Rot. Bonds11

About N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride

N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride (PubChem CID 162320818) has the molecular formula C24H32Cl3N7O2 and a molecular weight of 556.93 g/mol. Its IUPAC name is N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride.

Molecular Properties

Compound NameN-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
PubChem CID162320818
Molecular FormulaC24H32Cl3N7O2
Molecular Weight556.93 g/mol
Exact Mass555.17
IUPAC NameN-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride
SMILESCl.Cl.Cl.NC(N)=NCCCNC(=O)Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O
InChIInChI=1S/C24H29N7O2.3ClH/c25-24(26)29-14-7-13-27-21(32)17-31-20(19-10-5-2-6-11-19)16-30-22(23(31)33)28-15-12-18-8-3-1-4-9-18;;;/h1-6,8-11,16H,7,12-15,17H2,(H,27,32)(H,28,30)(H4,25,26,29);3*1H
InChIKeyQMYZJJCBZFNKGN-UHFFFAOYSA-N
XLogP2.61
TPSA140.42 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.93
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 157270560
2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]-N-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethyl)acetamide;4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-ylmethanamine
CID 159814750
2-[6-benzyl-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 20608775
1-ethyl-6-(4-methoxyphenyl)-3-(2-phenylethylamino)pyrazin-2-one
CID 142097212
(3S)-3-[[2-[5-[3-(diaminomethylideneamino)propyl]-4-hydroxy-2-oxo-1H-imidazol-3-yl]acetyl]amino]-4-oxo-4-(4-phenylbutylamino)butanoic acid
CID 90886796
2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 159752401
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
CID 162332014
N-[2-(diaminomethylideneamino)oxyethyl]-2-[3-[2-(4-ethylphenyl)ethylamino]-6-methyl-2-oxopyrazin-1-yl]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 45104028
2-[5-chloro-2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid
CID 11003513
N-[2-(diaminomethylideneamino)oxyethyl]-2-[6-methyl-2-oxo-3-[2-[3-(trifluoromethyl)phenyl]ethylamino]pyrazin-1-yl]acetamide;2,2,2-trifluoroacetic acid
CID 18671888
2-(3-phenylpropyl)guanidine;hydrochloride
CID 141469420
N-[(3-chlorophenyl)methyl]-2-[6-methyl-2-oxo-3-(2-pyridin-4-ylethylamino)pyrazin-1-yl]acetamide
CID 86291020

Frequently Asked Questions

What is the IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride?
The IUPAC name of N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride (CID 162320818) is N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride.
What is the SMILES notation for N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride?
The canonical SMILES for N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride is Cl.Cl.Cl.NC(N)=NCCCNC(=O)Cn1c(-c2ccccc2)cnc(NCCc2ccccc2)c1=O.
What is the InChIKey of N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride?
The InChIKey is QMYZJJCBZFNKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N7O2.3ClH/c25-24(26)29-14-7-13-27-21(32)17-31-20(19-10-5-2-6-11-19)16-30-22(23(31)33)28-15-12-18-8-3-1-4-9-18;;;/h1-6,8-11,16H,7,12-15,17H2,(H,27,32)(H,28,30)(H4,25,26,29);3*1H.
What are the key properties of N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride?
N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride has a molecular weight of 556.93 g/mol, XLogP of 2.61, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diaminomethylideneamino)propyl]-2-[2-oxo-6-phenyl-3-(2-phenylethylamino)pyrazin-1-yl]acetamide;trihydrochloride is sourced from PubChem (CID 162320818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).