2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C21H22ClF2N7O3 — CID 118130424

IUPAC2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cl)c(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2F)c1F
InChIInChI=1S/C21H22ClF2N7O3/c1-33-17-3-2-15(22)14(19(17)24)9-25-20-16(23)10-26-21(29-20)28-13-8-27-31(11-13)12-18(32)30-4-6-34-7-5-30/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,25,26,28,29)
InChIKeyUUFXFHNSIWGYNY-UHFFFAOYSA-N
MW493.90 g/mol
LogP2.83
Rot. Bonds8

About 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 118130424) has the molecular formula C21H22ClF2N7O3 and a molecular weight of 493.90 g/mol. Its IUPAC name is 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID118130424
Molecular FormulaC21H22ClF2N7O3
Molecular Weight493.90 g/mol
Exact Mass493.14
IUPAC Name2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(Cl)c(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2F)c1F
InChIInChI=1S/C21H22ClF2N7O3/c1-33-17-3-2-15(22)14(19(17)24)9-25-20-16(23)10-26-21(29-20)28-13-8-27-31(11-13)12-18(32)30-4-6-34-7-5-30/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,25,26,28,29)
InChIKeyUUFXFHNSIWGYNY-UHFFFAOYSA-N
XLogP2.83
TPSA106.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.90
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone with MolForge

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Launch Full Analysis

Related Compounds

7-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(6-pyrazol-1-yl-3-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxamide
CID 49822111
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101687
4-[2-[2-[[3-(2-Amino-6-chloropyrimidin-4-yl)-1-methylpyrazol-4-yl]methyl]phenoxy]ethyl]piperazin-2-one
CID 166101880
US11344549, Example 164
CID 165112341
2-[5-(4-fluoro-3-methoxyphenyl)-3-[5-(2-morpholin-4-ylethyl)-2-pyridinyl]-1,2,4-triazol-1-yl]-N-propan-2-ylacetamide
CID 86581025
US11344549, Example 180
CID 141747850
7-(2-Chloro-5-methoxyphenyl)-12-(4-fluoroanilino)-2,6,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),7,9,11-tetraen-5-one
CID 44414609
(7S)-2-(((1-(3,5-difluoro-4-methoxybenzyl)-1H-pyrazol-4-yl)methyl)amino)-7,8-dimethyl-7,8-dihydropteridin-6(5H)-one
CID 146195230
US20240239774, Example 130
CID 166101453
US20240239774, Example 171
CID 166101599
US20240239774, Example 174
CID 166101726
US20240239774, Example 84
CID 166101932

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 118130424) is 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is COc1ccc(Cl)c(CNc2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2F)c1F.
What is the InChIKey of 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is UUFXFHNSIWGYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N7O3/c1-33-17-3-2-15(22)14(19(17)24)9-25-20-16(23)10-26-21(29-20)28-13-8-27-31(11-13)12-18(32)30-4-6-34-7-5-30/h2-3,8,10-11H,4-7,9,12H2,1H3,(H2,25,26,28,29).
What are the key properties of 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 493.90 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(6-chloro-2-fluoro-3-methoxyphenyl)methylamino]-5-fluoropyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 118130424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).