3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

C25H30ClN9O3 — CID 87343272

IUPAC3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCC4=CC(c5ccccc5)NO4)CC3)N2)nc1Cl
InChIInChI=1S/C25H30ClN9O3/c26-20-22(28)31-21(27)19(30-20)23(37)32-24-29-14-25(33-24)9-11-35(12-10-25)18(36)8-4-7-16-13-17(34-38-16)15-5-2-1-3-6-15/h1-3,5-6,13,17,34H,4,7-12,14H2,(H4,27,28,31)(H2,29,32,33,37)
InChIKeyACYNIYXITNUCIR-UHFFFAOYSA-N
MW540.03 g/mol
LogP1.67
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (PubChem CID 87343272) has the molecular formula C25H30ClN9O3 and a molecular weight of 540.03 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
PubChem CID87343272
Molecular FormulaC25H30ClN9O3
Molecular Weight540.03 g/mol
Exact Mass539.22
IUPAC Name3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCC4=CC(c5ccccc5)NO4)CC3)N2)nc1Cl
InChIInChI=1S/C25H30ClN9O3/c26-20-22(28)31-21(27)19(30-20)23(37)32-24-29-14-25(33-24)9-11-35(12-10-25)18(36)8-4-7-16-13-17(34-38-16)15-5-2-1-3-6-15/h1-3,5-6,13,17,34H,4,7-12,14H2,(H4,27,28,31)(H2,29,32,33,37)
InChIKeyACYNIYXITNUCIR-UHFFFAOYSA-N
XLogP1.67
TPSA172.88 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.03
LogP ≤ 51.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide (CID 87343272) is 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC3(CCN(C(=O)CCCC4=CC(c5ccccc5)NO4)CC3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
The InChIKey is ACYNIYXITNUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN9O3/c26-20-22(28)31-21(27)19(30-20)23(37)32-24-29-14-25(33-24)9-11-35(12-10-25)18(36)8-4-7-16-13-17(34-38-16)15-5-2-1-3-6-15/h1-3,5-6,13,17,34H,4,7-12,14H2,(H4,27,28,31)(H2,29,32,33,37).
What are the key properties of 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide has a molecular weight of 540.03 g/mol, XLogP of 1.67, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[8-[4-(3-phenyl-2,3-dihydro-1,2-oxazol-5-yl)butanoyl]-1,3,8-triazaspiro[4.5]dec-2-en-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 87343272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).