(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C27H30N8O5S — CID 156542276

IUPAC(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCc1nc2ccccn2c1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)n1-c1c(O)cccc1OC
InChIInChI=1S/C27H30N8O5S/c1-6-18-22(34-13-8-7-12-21(34)30-18)26-31-32-27(35(26)23-19(36)10-9-11-20(23)39-4)33-41(37,38)17(3)24(40-5)25-28-14-16(2)15-29-25/h7-15,17,24,36H,6H2,1-5H3,(H,32,33)/t17-,24-/m0/s1
InChIKeyYHTJMJUFMXZUBW-XDHUDOTRSA-N
MW578.66 g/mol
LogP3.47
Rot. Bonds10

About (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 156542276) has the molecular formula C27H30N8O5S and a molecular weight of 578.66 g/mol. Its IUPAC name is (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID156542276
Molecular FormulaC27H30N8O5S
Molecular Weight578.66 g/mol
Exact Mass578.21
IUPAC Name(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCCc1nc2ccccn2c1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)n1-c1c(O)cccc1OC
InChIInChI=1S/C27H30N8O5S/c1-6-18-22(34-13-8-7-12-21(34)30-18)26-31-32-27(35(26)23-19(36)10-9-11-20(23)39-4)33-41(37,38)17(3)24(40-5)25-28-14-16(2)15-29-25/h7-15,17,24,36H,6H2,1-5H3,(H,32,33)/t17-,24-/m0/s1
InChIKeyYHTJMJUFMXZUBW-XDHUDOTRSA-N
XLogP3.47
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 156542276) is (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is CCc1nc2ccccn2c1-c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(C)cn2)n1-c1c(O)cccc1OC.
What is the InChIKey of (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is YHTJMJUFMXZUBW-XDHUDOTRSA-N. The full InChI is InChI=1S/C27H30N8O5S/c1-6-18-22(34-13-8-7-12-21(34)30-18)26-31-32-27(35(26)23-19(36)10-9-11-20(23)39-4)33-41(37,38)17(3)24(40-5)25-28-14-16(2)15-29-25/h7-15,17,24,36H,6H2,1-5H3,(H,32,33)/t17-,24-/m0/s1.
What are the key properties of (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 578.66 g/mol, XLogP of 3.47, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[5-(2-ethylimidazo[1,2-a]pyridin-3-yl)-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 156542276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).