N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride

C25H33Cl4N9O2 — CID 162332014

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN=C(N)N)c2=O)cc1
InChIInChI=1S/C25H30ClN9O2.3ClH/c26-21-20(17-6-2-1-3-7-17)35(24(37)23(34-21)31-12-4-5-13-32-25(29)30)15-19(36)33-14-16-8-10-18(11-9-16)22(27)28;;;/h1-3,6-11H,4-5,12-15H2,(H3,27,28)(H,31,34)(H,33,36)(H4,29,30,32);3*1H
InChIKeyACVNVHAJOZWQDT-UHFFFAOYSA-N
MW633.41 g/mol
LogP2.90
Rot. Bonds12

About N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride (PubChem CID 162332014) has the molecular formula C25H33Cl4N9O2 and a molecular weight of 633.41 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
PubChem CID162332014
Molecular FormulaC25H33Cl4N9O2
Molecular Weight633.41 g/mol
Exact Mass631.15
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride
SMILESCl.Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN=C(N)N)c2=O)cc1
InChIInChI=1S/C25H30ClN9O2.3ClH/c26-21-20(17-6-2-1-3-7-17)35(24(37)23(34-21)31-12-4-5-13-32-25(29)30)15-19(36)33-14-16-8-10-18(11-9-16)22(27)28;;;/h1-3,6-11H,4-5,12-15H2,(H3,27,28)(H,31,34)(H,33,36)(H4,29,30,32);3*1H
InChIKeyACVNVHAJOZWQDT-UHFFFAOYSA-N
XLogP2.90
TPSA190.29 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.41
LogP ≤ 52.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(3-chlorophenyl)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 11734310
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 20608772
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[2-(dimethylamino)ethylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10885334
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-2-oxo-6-phenyl-3-(prop-2-enylamino)pyrazin-1-yl]acetamide
CID 11037740
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(2-isocyanoethylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159627631
CID 158959533
CID 158959533
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-(cyclohexylamino)-2-oxo-6-phenylpyrazin-1-yl]acetamide
CID 10896304
2-[3-(1-adamantylamino)-5-chloro-2-oxo-6-phenylpyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 11734268
2-[2-benzyl-3-chloro-6-oxo-5-(2-phenylethylamino)pyrazin-1-yl]-N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 10951551
[amino-[4-[[[2-[3-[(4-carbamimidoyl-5-methylcyclohexa-1,3-dien-1-yl)methylamino]-5-chloro-2-oxo-6-phenylpyrazin-1-yl]acetyl]amino]methyl]phenyl]methylidene]azanium
CID 142097172
N-[(4-carbamimidoylphenyl)methyl]-2-[3-chloro-5-(cyclobutylamino)-2-(2-hydroxyphenyl)-6-oxopyrazin-1-yl]acetamide
CID 10939772
3-amino-5-[1-[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]-3-chloro-5-(2-ethyl-2-methylhydrazinyl)-6-oxopyrazin-2-yl]benzoic acid
CID 10230056

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride (CID 162332014) is N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride is Cl.Cl.Cl.[H]/N=C(\N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCN=C(N)N)c2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride?
The InChIKey is ACVNVHAJOZWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN9O2.3ClH/c26-21-20(17-6-2-1-3-7-17)35(24(37)23(34-21)31-12-4-5-13-32-25(29)30)15-19(36)33-14-16-8-10-18(11-9-16)22(27)28;;;/h1-3,6-11H,4-5,12-15H2,(H3,27,28)(H,31,34)(H,33,36)(H4,29,30,32);3*1H.
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride?
N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride has a molecular weight of 633.41 g/mol, XLogP of 2.90, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-[5-chloro-3-[4-(diaminomethylideneamino)butylamino]-2-oxo-6-phenylpyrazin-1-yl]acetamide;trihydrochloride is sourced from PubChem (CID 162332014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).