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

C21H29N9O3S — CID 70689024

IUPAC5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESC[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIInChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyAQWQIQDUUYUMGY-HNNXBMFYSA-N
MW487.59 g/mol
LogP0.07
Rot. Bonds5

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

5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70689024) has the molecular formula C21H29N9O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70689024
Molecular FormulaC21H29N9O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC Name5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESC[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIInChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1
InChIKeyAQWQIQDUUYUMGY-HNNXBMFYSA-N
XLogP0.07
TPSA135.08 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70689024) is 5-[2-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O.
What is the InChIKey of 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is AQWQIQDUUYUMGY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29N9O3S/c1-15-11-27(3-4-30(15)34(2,31)32)12-17-13-29-14-18(16-9-23-21(22)24-10-16)26-20(19(29)25-17)28-5-7-33-8-6-28/h9-10,13-15H,3-8,11-12H2,1-2H3,(H2,22,23,24)/t15-/m0/s1.
What are the key properties of 5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
5-[2-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 487.59 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-[[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70689024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).