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

C22H31N9O3S — CID 70697347

IUPAC5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIInChI=1S/C22H31N9O3S/c1-15-10-30(35(3,32)33)11-16(2)31(15)13-18-12-29-14-19(17-8-24-22(23)25-9-17)27-21(20(29)26-18)28-4-6-34-7-5-28/h8-9,12,14-16H,4-7,10-11,13H2,1-3H3,(H2,23,24,25)/t15-,16+
InChIKeyBEBZIYDIUWXWRQ-IYBDPMFKSA-N
MW501.62 g/mol
LogP0.46
Rot. Bonds5

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

5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70697347) has the molecular formula C22H31N9O3S and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70697347
Molecular FormulaC22H31N9O3S
Molecular Weight501.62 g/mol
Exact Mass501.23
IUPAC Name5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESC[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIInChI=1S/C22H31N9O3S/c1-15-10-30(35(3,32)33)11-16(2)31(15)13-18-12-29-14-19(17-8-24-22(23)25-9-17)27-21(20(29)26-18)28-4-6-34-7-5-28/h8-9,12,14-16H,4-7,10-11,13H2,1-3H3,(H2,23,24,25)/t15-,16+
InChIKeyBEBZIYDIUWXWRQ-IYBDPMFKSA-N
XLogP0.46
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-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-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70697347) is 5-[2-[[(2R,6S)-2,6-dimethyl-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-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1.
What is the InChIKey of 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is BEBZIYDIUWXWRQ-IYBDPMFKSA-N. The full InChI is InChI=1S/C22H31N9O3S/c1-15-10-30(35(3,32)33)11-16(2)31(15)13-18-12-29-14-19(17-8-24-22(23)25-9-17)27-21(20(29)26-18)28-4-6-34-7-5-28/h8-9,12,14-16H,4-7,10-11,13H2,1-3H3,(H2,23,24,25)/t15-,16+.
What are the key properties of 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 501.62 g/mol, XLogP of 0.46, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[(2R,6S)-2,6-dimethyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70697347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).