3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C25H29N9O3 — CID 70885404

IUPAC3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)CCc4cc(-c5ccccc5)no4)CC3)N2)c(N)nc1N
InChIInChI=1S/C25H29N9O3/c1-15-21(26)30-22(27)20(29-15)23(36)31-24-28-14-25(32-24)9-11-34(12-10-25)19(35)8-7-17-13-18(33-37-17)16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyWIRPJXIMRLGIEH-UHFFFAOYSA-N
MW503.57 g/mol
LogP1.29
Rot. Bonds5

About 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 70885404) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID70885404
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESCc1nc(C(=O)NC2=NCC3(CCN(C(=O)CCc4cc(-c5ccccc5)no4)CC3)N2)c(N)nc1N
InChIInChI=1S/C25H29N9O3/c1-15-21(26)30-22(27)20(29-15)23(36)31-24-28-14-25(32-24)9-11-34(12-10-25)19(35)8-7-17-13-18(33-37-17)16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H4,26,27,30)(H2,28,31,32,36)
InChIKeyWIRPJXIMRLGIEH-UHFFFAOYSA-N
XLogP1.29
TPSA177.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 70885404) is 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Cc1nc(C(=O)NC2=NCC3(CCN(C(=O)CCc4cc(-c5ccccc5)no4)CC3)N2)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is WIRPJXIMRLGIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-15-21(26)30-22(27)20(29-15)23(36)31-24-28-14-25(32-24)9-11-34(12-10-25)19(35)8-7-17-13-18(33-37-17)16-5-3-2-4-6-16/h2-6,13H,7-12,14H2,1H3,(H4,26,27,30)(H2,28,31,32,36).
What are the key properties of 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 503.57 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-methyl-N-[8-[3-(3-phenyl-1,2-oxazol-5-yl)propanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 70885404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).