1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine

C19H25F3N8O — CID 175656220

IUPAC1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
SMILESCCn1nccc1CN(C)Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1
InChIInChI=1S/C19H25F3N8O/c1-3-30-14(4-5-24-30)10-27(2)11-15-25-17(28-6-8-31-9-7-28)16-18(26-15)29(13-23-16)12-19(20,21)22/h4-5,13H,3,6-12H2,1-2H3
InChIKeyWLGAGEBDFFGFLO-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.07
Rot. Bonds7

About 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine

1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine (PubChem CID 175656220) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine.

Molecular Properties

Compound Name1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
PubChem CID175656220
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine
SMILESCCn1nccc1CN(C)Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1
InChIInChI=1S/C19H25F3N8O/c1-3-30-14(4-5-24-30)10-27(2)11-15-25-17(28-6-8-31-9-7-28)16-18(26-15)29(13-23-16)12-19(20,21)22/h4-5,13H,3,6-12H2,1-2H3
InChIKeyWLGAGEBDFFGFLO-UHFFFAOYSA-N
XLogP2.07
TPSA77.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[(E)-2-(5,8-dimethyl-[1,2,4]triazolo[1,5-a]pyrazin-2-yl)ethenyl]-6-pyrrolidin-1-ylpyrimidin-4-yl]morpholine
CID 71491199
4-[3-[1-(2-Methoxyethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]morpholine
CID 67426178
2-((S)-3-Methyl-morpholin-4-yl)-6-((R)-methyl-morpholin-4-yl)-8-(1H-pyrazol-3-yl)-9H-purine
CID 136235586
US10131675, Example 83
CID 122536079
(3S)-3-methyl-4-[2-[(3S)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-7H-purin-6-yl]morpholine
CID 136235587
(3R)-3-methyl-4-[2-[(3R)-3-methylmorpholin-4-yl]-8-(1H-pyrazol-5-yl)-7H-purin-6-yl]morpholine
CID 136235588
6-N-[(2-ethylpyrazol-3-yl)methyl]-6-N,8,9-trimethylpurine-2,6-diamine
CID 52422232
6-N-[(2-ethylpyrazol-3-yl)methyl]-8,9-dimethylpurine-2,6-diamine
CID 52422233
6-N,8,9-trimethyl-6-N-[(2-methylpyrazol-3-yl)methyl]purine-2,6-diamine
CID 52422234
4-(3-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl) pyrazolo[1,5-a]pyrimidin-5-yl)morpholine
CID 170733171
(2S)-4-(3-{1-[1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl]-1H-1,2,3-triazol-4-yl}pyrazolo[1,5-a]pyrimidin-5-yl)-2-methylmorpholine
CID 170733172
(S)-4-(3-(1-(1-cyclohexyl-3-(difluoromethyl)-1H-pyrazol-4-yl)-1H-1,2,3-triazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl)-3-methylmorpholine
CID 176369980

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The IUPAC name of 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine (CID 175656220) is 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine.
What is the SMILES notation for 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The canonical SMILES for 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine is CCn1nccc1CN(C)Cc1nc(N2CCOCC2)c2ncn(CC(F)(F)F)c2n1.
What is the InChIKey of 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
The InChIKey is WLGAGEBDFFGFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N8O/c1-3-30-14(4-5-24-30)10-27(2)11-15-25-17(28-6-8-31-9-7-28)16-18(26-15)29(13-23-16)12-19(20,21)22/h4-5,13H,3,6-12H2,1-2H3.
What are the key properties of 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine?
1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine has a molecular weight of 438.46 g/mol, XLogP of 2.07, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylpyrazol-3-yl)-N-methyl-N-[[6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]methyl]methanamine is sourced from PubChem (CID 175656220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).