tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate

C24H28Cl2FN3O5 — CID 158920516

IUPACtert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COC[C@@H]3CC(=O)OC(C)(C)C)nc2)c1Cl
InChIInChI=1S/C24H28Cl2FN3O5/c1-24(2,3)35-19(31)7-14-11-34-12-16(14)30-23-28-9-13(10-29-23)6-15(27)20-21(25)17(32-4)8-18(33-5)22(20)26/h6,8-10,14,16H,7,11-12H2,1-5H3,(H,28,29,30)/b15-6-/t14-,16+/m0/s1
InChIKeyOITSLNFAIVKAGE-LXGWCNKQSA-N
MW528.41 g/mol
LogP5.43
Rot. Bonds8

About tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate

tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate (PubChem CID 158920516) has the molecular formula C24H28Cl2FN3O5 and a molecular weight of 528.41 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate
PubChem CID158920516
Molecular FormulaC24H28Cl2FN3O5
Molecular Weight528.41 g/mol
Exact Mass527.14
IUPAC Nametert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate
SMILESCOc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COC[C@@H]3CC(=O)OC(C)(C)C)nc2)c1Cl
InChIInChI=1S/C24H28Cl2FN3O5/c1-24(2,3)35-19(31)7-14-11-34-12-16(14)30-23-28-9-13(10-29-23)6-15(27)20-21(25)17(32-4)8-18(33-5)22(20)26/h6,8-10,14,16H,7,11-12H2,1-5H3,(H,28,29,30)/b15-6-/t14-,16+/m0/s1
InChIKeyOITSLNFAIVKAGE-LXGWCNKQSA-N
XLogP5.43
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]carbamate
CID 139514557
tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 158527716
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]cyclopentyl]prop-2-enamide
CID 146408183
5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-amine
CID 139514502
1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[3-(trifluoromethyl)azetidin-1-yl]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 157346884
1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-(methoxymethyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 148624496
1-[(3R,4S)-4-[[8-(benzylamino)-6-(2,6-dichloro-3,5-dimethoxyphenyl)pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 158268660
1-[(3R,4S)-4-[[6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[[(2R)-oxolan-2-yl]methylamino]pyrido[3,4-d]pyrimidin-2-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 158436797
N-[2-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-methoxy-3-methylphenyl]prop-2-enamide
CID 146408131
4-chloro-3-[[2-[(4-ethenyloxolan-3-yl)amino]pyrimidin-5-yl]oxymethyl]-N,5-dimethoxybenzamide
CID 134457741
1-[(3R,4S)-4-[[7-(2,6-dichloro-3,5-dimethoxyphenyl)-5-(2,6-dimethylmorpholin-4-yl)-2,6-naphthyridin-3-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 157347525
1-[(3R,4S)-4-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)-4-(3,3-difluoroazetidin-1-yl)pyrido[3,4-d]pyrimidin-6-yl]amino]oxolan-3-yl]but-3-en-2-one
CID 157174132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate (CID 158920516) is tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate is COc1cc(OC)c(Cl)c(/C(F)=C/c2cnc(N[C@@H]3COC[C@@H]3CC(=O)OC(C)(C)C)nc2)c1Cl.
What is the InChIKey of tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate?
The InChIKey is OITSLNFAIVKAGE-LXGWCNKQSA-N. The full InChI is InChI=1S/C24H28Cl2FN3O5/c1-24(2,3)35-19(31)7-14-11-34-12-16(14)30-23-28-9-13(10-29-23)6-15(27)20-21(25)17(32-4)8-18(33-5)22(20)26/h6,8-10,14,16H,7,11-12H2,1-5H3,(H,28,29,30)/b15-6-/t14-,16+/m0/s1.
What are the key properties of tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate?
tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate has a molecular weight of 528.41 g/mol, XLogP of 5.43, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S)-4-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]oxolan-3-yl]acetate is sourced from PubChem (CID 158920516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).