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

C23H25ClF2N6O4 — CID 166101429

IUPACmethyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
SMILESCOC(=O)[C@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C23H25ClF2N6O4/c1-34-21(33)17-13-35-8-6-31(17)7-9-36-18-5-3-2-4-14(18)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,17,22H,6-10,13H2,1H3,(H2,27,28,29)/t17-/m1/s1
InChIKeyXHTFJTUBYAPEAW-QGZVFWFLSA-N
MW522.94 g/mol
LogP2.81
Rot. Bonds9

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

methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate (PubChem CID 166101429) has the molecular formula C23H25ClF2N6O4 and a molecular weight of 522.94 g/mol. Its IUPAC name is methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
PubChem CID166101429
Molecular FormulaC23H25ClF2N6O4
Molecular Weight522.94 g/mol
Exact Mass522.16
IUPAC Namemethyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate
SMILESCOC(=O)[C@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1
InChIInChI=1S/C23H25ClF2N6O4/c1-34-21(33)17-13-35-8-6-31(17)7-9-36-18-5-3-2-4-14(18)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,17,22H,6-10,13H2,1H3,(H2,27,28,29)/t17-/m1/s1
InChIKeyXHTFJTUBYAPEAW-QGZVFWFLSA-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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate?
The IUPAC name of methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate (CID 166101429) is methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate.
What is the SMILES notation for methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate?
The canonical SMILES for methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate is COC(=O)[C@H]1COCCN1CCOc1ccccc1Cc1cn(C(F)F)nc1-c1cc(Cl)nc(N)n1.
What is the InChIKey of methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate?
The InChIKey is XHTFJTUBYAPEAW-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25ClF2N6O4/c1-34-21(33)17-13-35-8-6-31(17)7-9-36-18-5-3-2-4-14(18)10-15-12-32(22(25)26)30-20(15)16-11-19(24)29-23(27)28-16/h2-5,11-12,17,22H,6-10,13H2,1H3,(H2,27,28,29)/t17-/m1/s1.
What are the key properties of methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate?
methyl (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-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 (3R)-4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]morpholine-3-carboxylate is sourced from PubChem (CID 166101429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).