amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate

C26H33ClN10O4 — CID 89136554

IUPACamino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate
SMILESC=C(/N=C(\CCCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)ON)c1ccc(OC)cc1
InChIInChI=1S/C26H33ClN10O4/c1-15(16-6-8-17(40-2)9-7-16)32-18(41-30)4-3-5-19(38)37-12-10-26(11-13-37)14-31-25(36-26)35-24(39)20-22(28)34-23(29)21(27)33-20/h6-9H,1,3-5,10-14,30H2,2H3,(H4,28,29,34)(H2,31,35,36,39)/b32-18+
InChIKeyPWCNFRATTVSRIT-KCSSXMTESA-N
MW585.07 g/mol
LogP1.48
Rot. Bonds8

About amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate

amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate (PubChem CID 89136554) has the molecular formula C26H33ClN10O4 and a molecular weight of 585.07 g/mol. Its IUPAC name is amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate.

Molecular Properties

Compound Nameamino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate
PubChem CID89136554
Molecular FormulaC26H33ClN10O4
Molecular Weight585.07 g/mol
Exact Mass584.24
IUPAC Nameamino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate
SMILESC=C(/N=C(\CCCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)ON)c1ccc(OC)cc1
InChIInChI=1S/C26H33ClN10O4/c1-15(16-6-8-17(40-2)9-7-16)32-18(41-30)4-3-5-19(38)37-12-10-26(11-13-37)14-31-25(36-26)35-24(39)20-22(28)34-23(29)21(27)33-20/h6-9H,1,3-5,10-14,30H2,2H3,(H4,28,29,34)(H2,31,35,36,39)/b32-18+
InChIKeyPWCNFRATTVSRIT-KCSSXMTESA-N
XLogP1.48
TPSA208.46 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate?
The IUPAC name of amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate (CID 89136554) is amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate.
What is the SMILES notation for amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate?
The canonical SMILES for amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate is C=C(/N=C(\CCCC(=O)N1CCC2(CC1)CN=C(NC(=O)c1nc(Cl)c(N)nc1N)N2)ON)c1ccc(OC)cc1.
What is the InChIKey of amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate?
The InChIKey is PWCNFRATTVSRIT-KCSSXMTESA-N. The full InChI is InChI=1S/C26H33ClN10O4/c1-15(16-6-8-17(40-2)9-7-16)32-18(41-30)4-3-5-19(38)37-12-10-26(11-13-37)14-31-25(36-26)35-24(39)20-22(28)34-23(29)21(27)33-20/h6-9H,1,3-5,10-14,30H2,2H3,(H4,28,29,34)(H2,31,35,36,39)/b32-18+.
What are the key properties of amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate?
amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate has a molecular weight of 585.07 g/mol, XLogP of 1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for amino 5-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-1,3,8-triazaspiro[4.5]dec-2-en-8-yl]-N-[1-(4-methoxyphenyl)ethenyl]-5-oxopentanimidate is sourced from PubChem (CID 89136554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).