methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate

C23H25ClF2N6O4 — CID 166101901

IUPACmethyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CCO1
InChIInChI=1S/C23H25ClF2N6O4/c1-34-21(33)18-13-31(7-9-36-18)6-8-35-17-5-3-2-4-14(17)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,18,22H,6-10,13H2,1H3,(H2,27,28,29)/t18-/m0/s1
InChIKeyMREDYUABRVOYKV-SFHVURJKSA-N
MW522.94 g/mol
LogP2.81
Rot. Bonds9

About methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate

methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate (PubChem CID 166101901) has the molecular formula C23H25ClF2N6O4 and a molecular weight of 522.94 g/mol. Its IUPAC name is methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate
PubChem CID166101901
Molecular FormulaC23H25ClF2N6O4
Molecular Weight522.94 g/mol
Exact Mass522.16
IUPAC Namemethyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate
SMILESCOC(=O)[C@@H]1CN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CCO1
InChIInChI=1S/C23H25ClF2N6O4/c1-34-21(33)18-13-31(7-9-36-18)6-8-35-17-5-3-2-4-14(17)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,18,22H,6-10,13H2,1H3,(H2,27,28,29)/t18-/m0/s1
InChIKeyMREDYUABRVOYKV-SFHVURJKSA-N
XLogP2.81
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate 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

4-chloro-6-[1-(difluoromethyl)-4-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]pyrazol-3-yl]pyrimidin-2-amine
CID 166101792
[(3S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholin-3-yl]methanol
CID 166101959
(3S)-4-[2-[2-[[3-(2-amino-6-methylpyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylic acid
CID 166101809
methyl 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]acetate
CID 166101667
1-[1-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]-4-methylpiperidin-4-yl]oxy-4-[4-(benzenesulfonyl)-1-methylpyrazol-3-yl]-6-chloropyrimidin-1-ium-2-amine
CID 175634889
methyl 4-(3-phenoxypropyl)morpholine-2-carboxylate
CID 78926387
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
methyl 4-(4-phenylbutyl)morpholine-2-carboxylate
CID 114334492
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
methyl 4-[(3,4-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 78926417
2-[2-(2-methylmorpholin-4-yl)ethoxy]benzohydrazide
CID 63569013
methyl 4-(2-ethoxyethyl)morpholine-2-carboxylate
CID 78927291

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate (CID 166101901) is methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate is COC(=O)[C@@H]1CN(CCOc2ccccc2Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)CCO1.
What is the InChIKey of methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate?
The InChIKey is MREDYUABRVOYKV-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25ClF2N6O4/c1-34-21(33)18-13-31(7-9-36-18)6-8-35-17-5-3-2-4-14(17)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,18,22H,6-10,13H2,1H3,(H2,27,28,29)/t18-/m0/s1.
What are the key properties of methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate?
methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate has a molecular weight of 522.94 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-2-carboxylate is sourced from PubChem (CID 166101901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).