3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

C13H20ClF3N8O3 — CID 87204248

IUPAC3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19ClN8O.C2HF3O2/c1-2-3-5(18-11(15)16)4-17-10(21)6-8(13)20-9(14)7(12)19-6;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,17,21)(H4,13,14,20)(H4,15,16,18);(H,6,7)/t5-;/m0./s1
InChIKeyKADACMMDAUQPKM-JEDNCBNOSA-N
MW428.80 g/mol
LogP0.10
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid

3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 87204248) has the molecular formula C13H20ClF3N8O3 and a molecular weight of 428.80 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID87204248
Molecular FormulaC13H20ClF3N8O3
Molecular Weight428.80 g/mol
Exact Mass428.13
IUPAC Name3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F
InChIInChI=1S/C11H19ClN8O.C2HF3O2/c1-2-3-5(18-11(15)16)4-17-10(21)6-8(13)20-9(14)7(12)19-6;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,17,21)(H4,13,14,20)(H4,15,16,18);(H,6,7)/t5-;/m0./s1
InChIKeyKADACMMDAUQPKM-JEDNCBNOSA-N
XLogP0.10
TPSA208.62 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.80
LogP ≤ 50.10
H-Bond Donors ≤ 56
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 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 87204248) is 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is CCC[C@@H](CNC(=O)c1nc(Cl)c(N)nc1N)N=C(N)N.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is KADACMMDAUQPKM-JEDNCBNOSA-N. The full InChI is InChI=1S/C11H19ClN8O.C2HF3O2/c1-2-3-5(18-11(15)16)4-17-10(21)6-8(13)20-9(14)7(12)19-6;3-2(4,5)1(6)7/h5H,2-4H2,1H3,(H,17,21)(H4,13,14,20)(H4,15,16,18);(H,6,7)/t5-;/m0./s1.
What are the key properties of 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid?
3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 428.80 g/mol, XLogP of 0.10, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[(2S)-2-(diaminomethylideneamino)pentyl]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87204248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).