3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C23H23ClF3N7O4 — CID 127050953

IUPAC3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc(OCc3ccccc3)cc2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN7O2.C2HF3O2/c22-17-19(28-18(23)16(27-17)20(30)29-21(24)25)26-11-10-13-6-8-15(9-7-13)31-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H,10-12H2,(H3,23,26,28)(H4,24,25,29,30);(H,6,7)
InChIKeyUMINGXVBEKXDOI-UHFFFAOYSA-N
MW553.93 g/mol
LogP2.99
Rot. Bonds8

About 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 127050953) has the molecular formula C23H23ClF3N7O4 and a molecular weight of 553.93 g/mol. Its IUPAC name is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID127050953
Molecular FormulaC23H23ClF3N7O4
Molecular Weight553.93 g/mol
Exact Mass553.15
IUPAC Name3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc(OCc3ccccc3)cc2)nc1N.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22ClN7O2.C2HF3O2/c22-17-19(28-18(23)16(27-17)20(30)29-21(24)25)26-11-10-13-6-8-15(9-7-13)31-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H,10-12H2,(H3,23,26,28)(H4,24,25,29,30);(H,6,7)
InChIKeyUMINGXVBEKXDOI-UHFFFAOYSA-N
XLogP2.99
TPSA191.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.93
LogP ≤ 52.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 127050953) is 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is NC(N)=NC(=O)c1nc(Cl)c(NCCc2ccc(OCc3ccccc3)cc2)nc1N.O=C(O)C(F)(F)F.
What is the InChIKey of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is UMINGXVBEKXDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2.C2HF3O2/c22-17-19(28-18(23)16(27-17)20(30)29-21(24)25)26-11-10-13-6-8-15(9-7-13)31-12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-9H,10-12H2,(H3,23,26,28)(H4,24,25,29,30);(H,6,7).
What are the key properties of 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 553.93 g/mol, XLogP of 2.99, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-chloro-N-(diaminomethylidene)-5-[2-(4-phenylmethoxyphenyl)ethylamino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127050953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).