5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

C20H26BrN9O3S — CID 70689027

IUPAC5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIInChI=1S/C20H26BrN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-16-17(21)30-13-15(14-10-23-20(22)24-11-14)25-18(19(30)26-16)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
InChIKeyNSQMUBUWCVCQFY-UHFFFAOYSA-N
MW552.46 g/mol
LogP0.44
Rot. Bonds5

About 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70689027) has the molecular formula C20H26BrN9O3S and a molecular weight of 552.46 g/mol. Its IUPAC name is 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70689027
Molecular FormulaC20H26BrN9O3S
Molecular Weight552.46 g/mol
Exact Mass551.11
IUPAC Name5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIInChI=1S/C20H26BrN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-16-17(21)30-13-15(14-10-23-20(22)24-11-14)25-18(19(30)26-16)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
InChIKeyNSQMUBUWCVCQFY-UHFFFAOYSA-N
XLogP0.44
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.46
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70689027) is 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1.
What is the InChIKey of 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is NSQMUBUWCVCQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-16-17(21)30-13-15(14-10-23-20(22)24-11-14)25-18(19(30)26-16)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24).
What are the key properties of 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 552.46 g/mol, XLogP of 0.44, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70689027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).