2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

C21H21ClF2N6O3 — CID 166101670

IUPAC2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCC(=O)N2CCOCC2)n1
InChIInChI=1S/C21H21ClF2N6O3/c22-17-10-15(26-21(25)27-17)19-14(11-30(28-19)20(23)24)9-13-3-1-2-4-16(13)33-12-18(31)29-5-7-32-8-6-29/h1-4,10-11,20H,5-9,12H2,(H2,25,26,27)
InChIKeyYIIRCSQUJPUWPZ-UHFFFAOYSA-N
MW478.89 g/mol
LogP2.80
Rot. Bonds7

About 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone

2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (PubChem CID 166101670) has the molecular formula C21H21ClF2N6O3 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
PubChem CID166101670
Molecular FormulaC21H21ClF2N6O3
Molecular Weight478.89 g/mol
Exact Mass478.13
IUPAC Name2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCC(=O)N2CCOCC2)n1
InChIInChI=1S/C21H21ClF2N6O3/c22-17-10-15(26-21(25)27-17)19-14(11-30(28-19)20(23)24)9-13-3-1-2-4-16(13)33-12-18(31)29-5-7-32-8-6-29/h1-4,10-11,20H,5-9,12H2,(H2,25,26,27)
InChIKeyYIIRCSQUJPUWPZ-UHFFFAOYSA-N
XLogP2.80
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.89
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone (CID 166101670) is 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCC(=O)N2CCOCC2)n1.
What is the InChIKey of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
The InChIKey is YIIRCSQUJPUWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF2N6O3/c22-17-10-15(26-21(25)27-17)19-14(11-30(28-19)20(23)24)9-13-3-1-2-4-16(13)33-12-18(31)29-5-7-32-8-6-29/h1-4,10-11,20H,5-9,12H2,(H2,25,26,27).
What are the key properties of 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone?
2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone has a molecular weight of 478.89 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 166101670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).