4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine

C23H27BrN8O3S — CID 57398382

IUPAC4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIInChI=1S/C23H27BrN8O3S/c1-36(33,34)31-7-5-29(6-8-31)14-20-21(24)32-15-19(16-3-2-4-18-17(16)13-25-28-18)26-22(23(32)27-20)30-9-11-35-12-10-30/h2-4,13,15H,5-12,14H2,1H3,(H,25,28)
InChIKeyABOMOADQIGPATC-UHFFFAOYSA-N
MW575.49 g/mol
LogP1.95
Rot. Bonds5

About 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine

4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine (PubChem CID 57398382) has the molecular formula C23H27BrN8O3S and a molecular weight of 575.49 g/mol. Its IUPAC name is 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine.

Molecular Properties

Compound Name4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
PubChem CID57398382
Molecular FormulaC23H27BrN8O3S
Molecular Weight575.49 g/mol
Exact Mass574.11
IUPAC Name4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1
InChIInChI=1S/C23H27BrN8O3S/c1-36(33,34)31-7-5-29(6-8-31)14-20-21(24)32-15-19(16-3-2-4-18-17(16)13-25-28-18)26-22(23(32)27-20)30-9-11-35-12-10-30/h2-4,13,15H,5-12,14H2,1H3,(H,25,28)
InChIKeyABOMOADQIGPATC-UHFFFAOYSA-N
XLogP1.95
TPSA111.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.49
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The IUPAC name of 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine (CID 57398382) is 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine.
What is the SMILES notation for 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The canonical SMILES for 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine is CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)cn3c2Br)CC1.
What is the InChIKey of 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
The InChIKey is ABOMOADQIGPATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN8O3S/c1-36(33,34)31-7-5-29(6-8-31)14-20-21(24)32-15-19(16-3-2-4-18-17(16)13-25-28-18)26-22(23(32)27-20)30-9-11-35-12-10-30/h2-4,13,15H,5-12,14H2,1H3,(H,25,28).
What are the key properties of 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine?
4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine has a molecular weight of 575.49 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-6-(1H-indazol-4-yl)-2-[(4-methylsulfonylpiperazin-1-yl)methyl]imidazo[1,2-a]pyrazin-8-yl]morpholine is sourced from PubChem (CID 57398382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).