5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine

C23H32Br2N8O3 — CID 87679790

IUPAC5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine
SMILESCOC1CCC(Nc2nc(Br)cnc2N)CC1.COC1CCC(n2c(=O)[nH]c3ncc(Br)nc32)CC1
InChIInChI=1S/C12H15BrN4O2.C11H17BrN4O/c1-19-8-4-2-7(3-5-8)17-11-10(16-12(17)18)14-6-9(13)15-11;1-17-8-4-2-7(3-5-8)15-11-10(13)14-6-9(12)16-11/h6-8H,2-5H2,1H3,(H,14,16,18);6-8H,2-5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyAIQJNBMKGAHFDD-UHFFFAOYSA-N
MW628.37 g/mol
LogP4.20
Rot. Bonds5

About 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine

5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine (PubChem CID 87679790) has the molecular formula C23H32Br2N8O3 and a molecular weight of 628.37 g/mol. Its IUPAC name is 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine.

Molecular Properties

Compound Name5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine
PubChem CID87679790
Molecular FormulaC23H32Br2N8O3
Molecular Weight628.37 g/mol
Exact Mass626.10
IUPAC Name5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine
SMILESCOC1CCC(Nc2nc(Br)cnc2N)CC1.COC1CCC(n2c(=O)[nH]c3ncc(Br)nc32)CC1
InChIInChI=1S/C12H15BrN4O2.C11H17BrN4O/c1-19-8-4-2-7(3-5-8)17-11-10(16-12(17)18)14-6-9(13)15-11;1-17-8-4-2-7(3-5-8)15-11-10(13)14-6-9(12)16-11/h6-8H,2-5H2,1H3,(H,14,16,18);6-8H,2-5H2,1H3,(H2,13,14)(H,15,16)
InChIKeyAIQJNBMKGAHFDD-UHFFFAOYSA-N
XLogP4.20
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.37
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine 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 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine?
The IUPAC name of 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine (CID 87679790) is 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine.
What is the SMILES notation for 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine?
The canonical SMILES for 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine is COC1CCC(Nc2nc(Br)cnc2N)CC1.COC1CCC(n2c(=O)[nH]c3ncc(Br)nc32)CC1.
What is the InChIKey of 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine?
The InChIKey is AIQJNBMKGAHFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O2.C11H17BrN4O/c1-19-8-4-2-7(3-5-8)17-11-10(16-12(17)18)14-6-9(13)15-11;1-17-8-4-2-7(3-5-8)15-11-10(13)14-6-9(12)16-11/h6-8H,2-5H2,1H3,(H,14,16,18);6-8H,2-5H2,1H3,(H2,13,14)(H,15,16).
What are the key properties of 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine?
5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine has a molecular weight of 628.37 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(4-methoxycyclohexyl)-1H-imidazo[4,5-b]pyrazin-2-one;5-bromo-3-N-(4-methoxycyclohexyl)pyrazine-2,3-diamine is sourced from PubChem (CID 87679790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).