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

C20H26ClN9O3S — CID 70684794

IUPAC5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
InChIKeyLOCCAHWMIIHOFH-UHFFFAOYSA-N
MW508.01 g/mol
LogP0.34
Rot. Bonds5

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

5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70684794) has the molecular formula C20H26ClN9O3S and a molecular weight of 508.01 g/mol. Its IUPAC name is 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70684794
Molecular FormulaC20H26ClN9O3S
Molecular Weight508.01 g/mol
Exact Mass507.16
IUPAC Name5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIInChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)28-6-8-33-9-7-28/h10-11,13H,2-9,12H2,1H3,(H2,22,23,24)
InChIKeyLOCCAHWMIIHOFH-UHFFFAOYSA-N
XLogP0.34
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.01
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70684794) is 5-[5-chloro-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-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1.
What is the InChIKey of 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is LOCCAHWMIIHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN9O3S/c1-34(31,32)29-4-2-27(3-5-29)12-15-13-30-17(21)16(14-10-23-20(22)24-11-14)26-18(19(30)25-15)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-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 508.01 g/mol, XLogP of 0.34, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70684794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).