methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate

C29H36ClFN6O4 — CID 176685576

IUPACmethyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5C(O)=C(C)CO[C@@H](C)[C@H]5C)ncc4Cl)cc3n2C(C)C)C1
InChIInChI=1S/C29H36ClFN6O4/c1-14(2)37-22-10-19(9-21(31)25(22)33-27(37)18-7-8-36(12-18)29(39)40-6)24-20(30)11-32-28(35-24)34-23-16(4)17(5)41-13-15(3)26(23)38/h9-11,14,16-18,23,38H,7-8,12-13H2,1-6H3,(H,32,34,35)/t16-,17+,18-,23?/m1/s1
InChIKeyCJXLCZWFPVZHER-HSLKMIJLSA-N
MW587.10 g/mol
LogP6.09
Rot. Bonds5

About methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate

methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 176685576) has the molecular formula C29H36ClFN6O4 and a molecular weight of 587.10 g/mol. Its IUPAC name is methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID176685576
Molecular FormulaC29H36ClFN6O4
Molecular Weight587.10 g/mol
Exact Mass586.25
IUPAC Namemethyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5C(O)=C(C)CO[C@@H](C)[C@H]5C)ncc4Cl)cc3n2C(C)C)C1
InChIInChI=1S/C29H36ClFN6O4/c1-14(2)37-22-10-19(9-21(31)25(22)33-27(37)18-7-8-36(12-18)29(39)40-6)24-20(30)11-32-28(35-24)34-23-16(4)17(5)41-13-15(3)26(23)38/h9-11,14,16-18,23,38H,7-8,12-13H2,1-6H3,(H,32,34,35)/t16-,17+,18-,23?/m1/s1
InChIKeyCJXLCZWFPVZHER-HSLKMIJLSA-N
XLogP6.09
TPSA114.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.10
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 177073251
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
CID 146219828
(2R,3S,4R)-4-[[4-[2-[(1R)-2-aminocyclopropyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]-2-methyloxepan-3-ol
CID 176685716
(1R,2S,5R)-3-[[5-chloro-4-[2-[(1R)-3,3-difluorocyclopentyl]-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octan-2-ol
CID 177073108
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
(1S,2R,4S,5R)-3-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-2-methyl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073143
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
1-[6-[5-chloro-2-[[(3R,4R)-3-hydroxy-1-methylsulfonylpiperidin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]ethanone
CID 146219870
2-[6-[5-chloro-2-[[(1S,3R,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]-N,N-dimethylcyclopropane-1-carboxamide
CID 176685752
(3R)-4-[[5-chloro-4-[7-fluoro-2-(oxetan-2-yloxymethyl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidin-3-ol
CID 175594451
methyl (3R)-3-[7-[5-chloro-2-[[(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-5-fluoro-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-yl]pyrrolidine-1-carboxylate
CID 177073285

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate (CID 176685576) is methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](c2nc3c(F)cc(-c4nc(NC5C(O)=C(C)CO[C@@H](C)[C@H]5C)ncc4Cl)cc3n2C(C)C)C1.
What is the InChIKey of methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CJXLCZWFPVZHER-HSLKMIJLSA-N. The full InChI is InChI=1S/C29H36ClFN6O4/c1-14(2)37-22-10-19(9-21(31)25(22)33-27(37)18-7-8-36(12-18)29(39)40-6)24-20(30)11-32-28(35-24)34-23-16(4)17(5)41-13-15(3)26(23)38/h9-11,14,16-18,23,38H,7-8,12-13H2,1-6H3,(H,32,34,35)/t16-,17+,18-,23?/m1/s1.
What are the key properties of methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate?
methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 587.10 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[6-[5-chloro-2-[[(2S,3S)-5-hydroxy-2,3,6-trimethyl-2,3,4,7-tetrahydrooxepin-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176685576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).