2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

C29H34N6O3S — CID 158044331

IUPAC2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCOc1cccc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1(c2ccccn2)CCC1
InChIInChI=1S/C29H34N6O3S/c1-19-16-31-27(32-17-19)21(3)22(4)39(36,37)18-25-33-34-28(29(13-9-14-29)24-12-6-7-15-30-24)35(25)26-20(2)10-8-11-23(26)38-5/h6-8,10-12,15-17,21-22H,9,13-14,18H2,1-5H3/t21-,22-/m0/s1
InChIKeyFISLPZCTCAHMSO-VXKWHMMOSA-N
MW546.70 g/mol
LogP4.65
Rot. Bonds9

About 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine

2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (PubChem CID 158044331) has the molecular formula C29H34N6O3S and a molecular weight of 546.70 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
PubChem CID158044331
Molecular FormulaC29H34N6O3S
Molecular Weight546.70 g/mol
Exact Mass546.24
IUPAC Name2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
SMILESCOc1cccc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1(c2ccccn2)CCC1
InChIInChI=1S/C29H34N6O3S/c1-19-16-31-27(32-17-19)21(3)22(4)39(36,37)18-25-33-34-28(29(13-9-14-29)24-12-6-7-15-30-24)35(25)26-20(2)10-8-11-23(26)38-5/h6-8,10-12,15-17,21-22H,9,13-14,18H2,1-5H3/t21-,22-/m0/s1
InChIKeyFISLPZCTCAHMSO-VXKWHMMOSA-N
XLogP4.65
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine with MolForge

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Related Compounds

2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
2-[(2R,3S)-3-[[5-cyclopentyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 159937688
2-[(2R,3S)-3-[[5-cyclohexyl-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 147752249
4,6-dimethoxy-5-[3-[[(2S,3R)-3-(5-methylpyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-pyridin-2-yl-1,2,4-triazol-4-yl]pyrimidine
CID 147315770
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 149361448
2-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-prop-2-enoxypropyl]-5-methylpyrimidine
CID 162124450
2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 159326921
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 152934537
(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
CID 160688952
5-chloro-2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-[(2R)-oxan-2-yl]-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]pyrimidine
CID 158138311
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 153064701

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The IUPAC name of 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine (CID 158044331) is 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is COc1cccc(C)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1C1(c2ccccn2)CCC1.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
The InChIKey is FISLPZCTCAHMSO-VXKWHMMOSA-N. The full InChI is InChI=1S/C29H34N6O3S/c1-19-16-31-27(32-17-19)21(3)22(4)39(36,37)18-25-33-34-28(29(13-9-14-29)24-12-6-7-15-30-24)35(25)26-20(2)10-8-11-23(26)38-5/h6-8,10-12,15-17,21-22H,9,13-14,18H2,1-5H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine?
2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine has a molecular weight of 546.70 g/mol, XLogP of 4.65, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(2-methoxy-6-methylphenyl)-5-(1-pyridin-2-ylcyclobutyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine is sourced from PubChem (CID 158044331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).