5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

C17H16ClF3N4O4 — CID 162315139

IUPAC5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCOc1nc(Oc2cccnc2)nc2[nH]c(CC)c(Cl)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15ClN4O2.C2HF3O2/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyUTVIZPFGWUGIEC-UHFFFAOYSA-N
MW432.79 g/mol
LogP4.39
Rot. Bonds5

About 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid

5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 162315139) has the molecular formula C17H16ClF3N4O4 and a molecular weight of 432.79 g/mol. Its IUPAC name is 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID162315139
Molecular FormulaC17H16ClF3N4O4
Molecular Weight432.79 g/mol
Exact Mass432.08
IUPAC Name5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid
SMILESCCOc1nc(Oc2cccnc2)nc2[nH]c(CC)c(Cl)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C15H15ClN4O2.C2HF3O2/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H,18,19,20);(H,6,7)
InChIKeyUTVIZPFGWUGIEC-UHFFFAOYSA-N
XLogP4.39
TPSA110.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.79
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 11633914
CID 11633914
1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 155206683
US10150728, Example I-470
CID 122497717
4-{5-Methyl-6-[(2-methylpyridin-3-YL)oxy]pyrimidin-4-YL}-1H-pyrrolo[2,3-B]pyridin-6-amine
CID 56919116
N4-{4-[(3-Chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3,5-difluorophenyl}pyrimidine-2,4-diamine
CID 11552830
N4-{4-[(3-Chloro-1H-pyrrolo[2,3-b]pyridin-4-yl)oxy]-3-fluorophenyl}-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 11611897
4-Pyrimidinemethanol,2-amino-6-[[3-fluoro-4-(1h-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]amino]-
CID 17979327
6-chloro-5-[(5-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 57619259
3-methoxy-5-[(4-methoxy-7H-pyrrolo[2,3-d]pyrimidin-5-yl)methyl]-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]pyridin-2-amine
CID 57963083
3-[[2-chloro-6-[2-[4-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58259433
3-[[2-chloro-6-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3-pyridinyl]methyl]-5-methoxy-1H-pyrrolo[2,3-b]pyridine
CID 58442203
6-Chloro-N4-[3,5-difluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]pyrimidine-2,4-diamine
CID 58733366

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid (CID 162315139) is 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is CCOc1nc(Oc2cccnc2)nc2[nH]c(CC)c(Cl)c12.O=C(O)C(F)(F)F.
What is the InChIKey of 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is UTVIZPFGWUGIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O2.C2HF3O2/c1-3-10-12(16)11-13(18-10)19-15(20-14(11)21-4-2)22-9-6-5-7-17-8-9;3-2(4,5)1(6)7/h5-8H,3-4H2,1-2H3,(H,18,19,20);(H,6,7).
What are the key properties of 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid?
5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 432.79 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-ethoxy-6-ethyl-2-pyridin-3-yloxy-7H-pyrrolo[2,3-d]pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162315139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).