1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea

C23H28N6O4 — CID 164536661

IUPAC1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea
SMILESCCN(C(=O)NC[C@H]1COCC(=O)N1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C23H28N6O4/c1-4-29(23(31)25-11-18-13-33-14-20(30)26-18)15(2)16-6-5-7-17(10-16)19-12-28-9-8-24-21(28)22(27-19)32-3/h5-10,12,15,18H,4,11,13-14H2,1-3H3,(H,25,31)(H,26,30)/t15-,18+/m1/s1
InChIKeyLLTFOCDCBJJRPK-QAPCUYQASA-N
MW452.52 g/mol
LogP2.01
Rot. Bonds7

About 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea

1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea (PubChem CID 164536661) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea
PubChem CID164536661
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea
SMILESCCN(C(=O)NC[C@H]1COCC(=O)N1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
InChIInChI=1S/C23H28N6O4/c1-4-29(23(31)25-11-18-13-33-14-20(30)26-18)15(2)16-6-5-7-17(10-16)19-12-28-9-8-24-21(28)22(27-19)32-3/h5-10,12,15,18H,4,11,13-14H2,1-3H3,(H,25,31)(H,26,30)/t15-,18+/m1/s1
InChIKeyLLTFOCDCBJJRPK-QAPCUYQASA-N
XLogP2.01
TPSA110.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea?
The IUPAC name of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea (CID 164536661) is 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea?
The canonical SMILES for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea is CCN(C(=O)NC[C@H]1COCC(=O)N1)[C@H](C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.
What is the InChIKey of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea?
The InChIKey is LLTFOCDCBJJRPK-QAPCUYQASA-N. The full InChI is InChI=1S/C23H28N6O4/c1-4-29(23(31)25-11-18-13-33-14-20(30)26-18)15(2)16-6-5-7-17(10-16)19-12-28-9-8-24-21(28)22(27-19)32-3/h5-10,12,15,18H,4,11,13-14H2,1-3H3,(H,25,31)(H,26,30)/t15-,18+/m1/s1.
What are the key properties of 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea?
1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea has a molecular weight of 452.52 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(1R)-1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]-3-[[(3S)-5-oxomorpholin-3-yl]methyl]urea is sourced from PubChem (CID 164536661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).