5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

C22H29N9O3S — CID 70686957

IUPAC5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC2CN(Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)CC2C1
InChIInChI=1S/C22H29N9O3S/c1-35(32,33)31-10-16-8-28(9-17(16)11-31)12-18-13-30-14-19(15-6-24-22(23)25-7-15)27-21(20(30)26-18)29-2-4-34-5-3-29/h6-7,13-14,16-17H,2-5,8-12H2,1H3,(H2,23,24,25)
InChIKeyJGMCCTDJMQSGDC-UHFFFAOYSA-N
MW499.60 g/mol
LogP-0.07
Rot. Bonds5

About 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70686957) has the molecular formula C22H29N9O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70686957
Molecular FormulaC22H29N9O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCS(=O)(=O)N1CC2CN(Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)CC2C1
InChIInChI=1S/C22H29N9O3S/c1-35(32,33)31-10-16-8-28(9-17(16)11-31)12-18-13-30-14-19(15-6-24-22(23)25-7-15)27-21(20(30)26-18)29-2-4-34-5-3-29/h6-7,13-14,16-17H,2-5,8-12H2,1H3,(H2,23,24,25)
InChIKeyJGMCCTDJMQSGDC-UHFFFAOYSA-N
XLogP-0.07
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.60
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70686957) is 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is CS(=O)(=O)N1CC2CN(Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)CC2C1.
What is the InChIKey of 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is JGMCCTDJMQSGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N9O3S/c1-35(32,33)31-10-16-8-28(9-17(16)11-31)12-18-13-30-14-19(15-6-24-22(23)25-7-15)27-21(20(30)26-18)29-2-4-34-5-3-29/h6-7,13-14,16-17H,2-5,8-12H2,1H3,(H2,23,24,25).
What are the key properties of 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 499.60 g/mol, XLogP of -0.07, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(5-methylsulfonyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70686957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).