propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

C29H38F3IN6O3 — CID 89302915

IUPACpropan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(CI)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C29H38F3IN6O3/c1-5-22-12-24(13-23(6-2)39(22)28(41)42-18(3)4)38(17-20-9-19(14-33)10-21(11-20)29(30,31)32)26-35-15-25(16-36-26)37-8-7-34-27(37)40/h9-11,15-16,18,22-24H,5-8,12-14,17H2,1-4H3,(H,34,40)/t22-,23+,24?
InChIKeyYTNKBCWHMANYFO-VSGJHWFKSA-N
MW702.56 g/mol
LogP6.53
Rot. Bonds9

About propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate

propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 89302915) has the molecular formula C29H38F3IN6O3 and a molecular weight of 702.56 g/mol. Its IUPAC name is propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
PubChem CID89302915
Molecular FormulaC29H38F3IN6O3
Molecular Weight702.56 g/mol
Exact Mass702.20
IUPAC Namepropan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(CI)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C29H38F3IN6O3/c1-5-22-12-24(13-23(6-2)39(22)28(41)42-18(3)4)38(17-20-9-19(14-33)10-21(11-20)29(30,31)32)26-35-15-25(16-36-26)37-8-7-34-27(37)40/h9-11,15-16,18,22-24H,5-8,12-14,17H2,1-4H3,(H,34,40)/t22-,23+,24?
InChIKeyYTNKBCWHMANYFO-VSGJHWFKSA-N
XLogP6.53
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-2-isopropoxy-pyrimidine
CID 12084786
4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57686685
propan-2-yl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963381
Mutant IDH1-IN-2
CID 71515481
(4S)-3-[2-[[(1S)-1-[5-(4-fluoro-3-methylphenyl)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 145951646
(2R,4S)-4-{(3,5-bis-trifluoromethyl-benzyl)-[5-((S)-3-hydroxy-pyrrolidin-1-yl)-pyrimidin-2-yl]-amino}-2-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42635307
(4S)-3-[2-[[(1S)-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71541809
3-[5-Fluoro-2-[1-[5-(4-fluoro-3-methylphenyl)-2-pyridinyl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 71541905
(4S)-3-[2-[[(1S)-1-[3-fluoro-4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542189
(4S)-4-propan-2-yl-3-[2-[[(1S)-1-[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 71542285
(4S)-3-[2-[[(1S)-1-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542389

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate (CID 89302915) is propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(CI)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YTNKBCWHMANYFO-VSGJHWFKSA-N. The full InChI is InChI=1S/C29H38F3IN6O3/c1-5-22-12-24(13-23(6-2)39(22)28(41)42-18(3)4)38(17-20-9-19(14-33)10-21(11-20)29(30,31)32)26-35-15-25(16-36-26)37-8-7-34-27(37)40/h9-11,15-16,18,22-24H,5-8,12-14,17H2,1-4H3,(H,34,40)/t22-,23+,24?.
What are the key properties of propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate?
propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 702.56 g/mol, XLogP of 6.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,6R)-2,6-diethyl-4-[[3-(iodomethyl)-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89302915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).