tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid

C19H26ClF3N8O5 — CID 87276583

IUPACtert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN8O3.C2HF3O2/c1-16(2,3)29-15(28)26-6-4-17(5-7-26)8-21-14(25-17)24-13(27)9-11(19)23-12(20)10(18)22-9;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H4,19,20,23)(H2,21,24,25,27);(H,6,7)
InChIKeyMJQBYIKGWLRFQA-UHFFFAOYSA-N
MW538.92 g/mol
LogP1.39
Rot. Bonds1

About tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 87276583) has the molecular formula C19H26ClF3N8O5 and a molecular weight of 538.92 g/mol. Its IUPAC name is tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID87276583
Molecular FormulaC19H26ClF3N8O5
Molecular Weight538.92 g/mol
Exact Mass538.17
IUPAC Nametert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H25ClN8O3.C2HF3O2/c1-16(2,3)29-15(28)26-6-4-17(5-7-26)8-21-14(25-17)24-13(27)9-11(19)23-12(20)10(18)22-9;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H4,19,20,23)(H2,21,24,25,27);(H,6,7)
InChIKeyMJQBYIKGWLRFQA-UHFFFAOYSA-N
XLogP1.39
TPSA198.15 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.92
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid (CID 87276583) is tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is MJQBYIKGWLRFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN8O3.C2HF3O2/c1-16(2,3)29-15(28)26-6-4-17(5-7-26)8-21-14(25-17)24-13(27)9-11(19)23-12(20)10(18)22-9;3-2(4,5)1(6)7/h4-8H2,1-3H3,(H4,19,20,23)(H2,21,24,25,27);(H,6,7).
What are the key properties of tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 538.92 g/mol, XLogP of 1.39, 1 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-ene-8-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87276583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).