4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one

C21H22ClF2N7O2 — CID 166101687

IUPAC4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1
InChIInChI=1S/C21H22ClF2N7O2/c22-17-10-15(27-21(25)28-17)19-14(11-31(29-19)20(23)24)9-13-3-1-2-4-16(13)33-8-7-30-6-5-26-18(32)12-30/h1-4,10-11,20H,5-9,12H2,(H,26,32)(H2,25,27,28)
InChIKeyMWXPBEVQULPVTM-UHFFFAOYSA-N
MW477.90 g/mol
LogP2.37
Rot. Bonds8

About 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one

4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one (PubChem CID 166101687) has the molecular formula C21H22ClF2N7O2 and a molecular weight of 477.90 g/mol. Its IUPAC name is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
PubChem CID166101687
Molecular FormulaC21H22ClF2N7O2
Molecular Weight477.90 g/mol
Exact Mass477.15
IUPAC Name4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
SMILESNc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1
InChIInChI=1S/C21H22ClF2N7O2/c22-17-10-15(27-21(25)28-17)19-14(11-31(29-19)20(23)24)9-13-3-1-2-4-16(13)33-8-7-30-6-5-26-18(32)12-30/h1-4,10-11,20H,5-9,12H2,(H,26,32)(H2,25,27,28)
InChIKeyMWXPBEVQULPVTM-UHFFFAOYSA-N
XLogP2.37
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.90
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Amino-4-{2,4-Dichloro-6-[2-(1h-Pyrazol-1-Yl)ethoxy]phenyl}-N-(2,2-Difluoropropyl)-5,7-Dihydro-6h-Pyrrolo[3,4-D]pyrimidine-6-Carboxamide
CID 25003030
CID 166101565
CID 166101565
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
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoropropyl)pyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 51049658
2-amino-N-(1-bicyclo[1.1.1]pentanyl)-4-[2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 44625644
2-amino-4-[4-chloro-2-[2-(4-fluoropyrazol-1-yl)ethoxy]-6-methylphenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 46174269
2-amino-4-(4-chloro-2-(2-(4-fluoro-1H-pyrazol-1-yl)ethoxy)-6-methylphenyl)-N-(2,2-difluoropropyl)-5,7-dihydro-6H-pyrrolo(3,4-d)pyrimidine-6-carboxamide
CID 46174270
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2,2-Trifluoroethyl)amide
CID 46175090
2-Amino-4-{2,4-dichloro-6-[2-(4-fluoropyrazol-1-yl)ethoxy]phenyl}-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoropropyl)amide
CID 46175091
2-amino-N-cyclobutyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236120
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236346
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-ethyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236347

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one?
The IUPAC name of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one (CID 166101687) is 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one.
What is the SMILES notation for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one?
The canonical SMILES for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one is Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCNC(=O)C2)n1.
What is the InChIKey of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one?
The InChIKey is MWXPBEVQULPVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N7O2/c22-17-10-15(27-21(25)28-17)19-14(11-31(29-19)20(23)24)9-13-3-1-2-4-16(13)33-8-7-30-6-5-26-18(32)12-30/h1-4,10-11,20H,5-9,12H2,(H,26,32)(H2,25,27,28).
What are the key properties of 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one?
4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one has a molecular weight of 477.90 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one is sourced from PubChem (CID 166101687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).