N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

C21H16F4N6O2 — CID 68520363

IUPACN-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-n2ncc3ncnc(N)c32)ccc1N(C(C)=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H16F4N6O2/c1-11(32)30(16-5-3-12(7-14(16)22)21(23,24)25)17-6-4-13(8-18(17)33-2)31-19-15(9-29-31)27-10-28-20(19)26/h3-10H,1-2H3,(H2,26,27,28)
InChIKeyHAIJEOSLBDISNH-UHFFFAOYSA-N
MW460.39 g/mol
LogP4.25
Rot. Bonds4

About N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide

N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (PubChem CID 68520363) has the molecular formula C21H16F4N6O2 and a molecular weight of 460.39 g/mol. Its IUPAC name is N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
PubChem CID68520363
Molecular FormulaC21H16F4N6O2
Molecular Weight460.39 g/mol
Exact Mass460.13
IUPAC NameN-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide
SMILESCOc1cc(-n2ncc3ncnc(N)c32)ccc1N(C(C)=O)c1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C21H16F4N6O2/c1-11(32)30(16-5-3-12(7-14(16)22)21(23,24)25)17-6-4-13(8-18(17)33-2)31-19-15(9-29-31)27-10-28-20(19)26/h3-10H,1-2H3,(H2,26,27,28)
InChIKeyHAIJEOSLBDISNH-UHFFFAOYSA-N
XLogP4.25
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-[4-amino-7-[2-[2-(methoxymethyl)pyrrolidin-1-yl]ethyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 90855043
N-[2-fluoro-4-(trifluoromethyl)phenyl]-N-[4-(oxidoamino)-2-pyridinyl]acetamide
CID 169022925
N-[4-[4-amino-1-(4-formylphenyl)pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 11444225
N-[4-(9-amino-4-oxa-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-2-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide
CID 121265866
1-[4-[4-amino-6-(methoxymethyl)-7-[(3-oxopiperazin-1-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69325945
1-[4-[2-(4,6-diaminopyrimidin-5-yl)ethynyl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 174501306
N-[4-[4-amino-1-[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
CID 22347378
1-[4-[4-amino-6-(hydroxymethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]phenyl]-1-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 69403286
1-[4-[4-amino-7-(1-hydroxyethyl)pyrrolo[2,1-f][1,2,4]triazin-5-yl]-2-fluorophenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylurea
CID 71260043
1-(4-bromo-2-fluorophenyl)-1-[6-methoxy-7-[[4-(trifluoromethyl)phenyl]methoxy]quinazolin-4-yl]hydrazine
CID 118884446
2-[4-(9-amino-7,10,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-7-yl)-2-methoxyphenyl]-N-[2-fluoro-5-(trifluoromethyl)phenyl]acetamide;ethanimine
CID 145054679
1-[4-(6-aminopurin-7-yl)phenyl]-3-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]urea
CID 23155196

Frequently Asked Questions

What is the IUPAC name of N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide (CID 68520363) is N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is COc1cc(-n2ncc3ncnc(N)c32)ccc1N(C(C)=O)c1ccc(C(F)(F)F)cc1F.
What is the InChIKey of N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HAIJEOSLBDISNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F4N6O2/c1-11(32)30(16-5-3-12(7-14(16)22)21(23,24)25)17-6-4-13(8-18(17)33-2)31-19-15(9-29-31)27-10-28-20(19)26/h3-10H,1-2H3,(H2,26,27,28).
What are the key properties of N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide?
N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide has a molecular weight of 460.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(7-aminopyrazolo[4,5-d]pyrimidin-1-yl)-2-methoxyphenyl]-N-[2-fluoro-4-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 68520363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).