tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate

C24H27ClN6O4 — CID 144714274

IUPACtert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate
SMILESC[C@H](Nc1nccc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)n1)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C24H27ClN6O4/c1-14(18-12-19(35-30-18)15-5-7-16(25)8-6-15)27-22-26-10-9-20(29-22)31-13-17(11-21(31)32)28-23(33)34-24(2,3)4/h5-10,12,14,17H,11,13H2,1-4H3,(H,28,33)(H,26,27,29)/t14-,17-/m0/s1
InChIKeyGGJWHMHLCZPZDM-YOEHRIQHSA-N
MW498.97 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate (PubChem CID 144714274) has the molecular formula C24H27ClN6O4 and a molecular weight of 498.97 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate
PubChem CID144714274
Molecular FormulaC24H27ClN6O4
Molecular Weight498.97 g/mol
Exact Mass498.18
IUPAC Nametert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate
SMILESC[C@H](Nc1nccc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)n1)c1cc(-c2ccc(Cl)cc2)on1
InChIInChI=1S/C24H27ClN6O4/c1-14(18-12-19(35-30-18)15-5-7-16(25)8-6-15)27-22-26-10-9-20(29-22)31-13-17(11-21(31)32)28-23(33)34-24(2,3)4/h5-10,12,14,17H,11,13H2,1-4H3,(H,28,33)(H,26,27,29)/t14-,17-/m0/s1
InChIKeyGGJWHMHLCZPZDM-YOEHRIQHSA-N
XLogP4.59
TPSA122.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(4R)-3-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-4-[(1R)-1-methoxyethyl]-1,3-oxazolidin-2-one
CID 90454338
[(3R)-1-[2-[[(1S)-1-[2-(4-chlorophenyl)-1,3-thiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamic acid
CID 90459843
1-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]pyrrolidin-2-one
CID 177371369
(5R)-1-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-5-methylpyrrolidin-2-one
CID 90459583
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89479204
tert-butyl N-[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]carbamate
CID 90414461
(4R)-3-[2-[1-[3-(4-chloro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
CID 90414642
tert-butyl N-[(3R)-1-[2-(2-methylpropylamino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 67087344
tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
(1S,4R)-2-[2-[[(1R)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-2-azabicyclo[2.2.1]heptan-3-one
CID 90459114
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 95735597
tert-butyl N-[1-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperidin-4-yl]carbamate
CID 78899802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate (CID 144714274) is tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate is C[C@H](Nc1nccc(N2C[C@@H](NC(=O)OC(C)(C)C)CC2=O)n1)c1cc(-c2ccc(Cl)cc2)on1.
What is the InChIKey of tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate?
The InChIKey is GGJWHMHLCZPZDM-YOEHRIQHSA-N. The full InChI is InChI=1S/C24H27ClN6O4/c1-14(18-12-19(35-30-18)15-5-7-16(25)8-6-15)27-22-26-10-9-20(29-22)31-13-17(11-21(31)32)28-23(33)34-24(2,3)4/h5-10,12,14,17H,11,13H2,1-4H3,(H,28,33)(H,26,27,29)/t14-,17-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate has a molecular weight of 498.97 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[2-[[(1S)-1-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]ethyl]amino]pyrimidin-4-yl]-5-oxopyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).