1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C35H42F3N7O3 — CID 157195336

IUPAC1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(CCOC)cc34)cnc21
InChIInChI=1S/C35H42F3N7O3/c1-4-24-20-45(31(46)15-23-6-7-25(30(14-23)35(36,37)38)19-44-11-9-43(5-2)10-12-44)21-26-16-28(18-39-32(24)26)48-34-29-17-27(8-13-47-3)42-33(29)40-22-41-34/h6-7,14,16-18,22,24H,4-5,8-13,15,19-21H2,1-3H3,(H,40,41,42)
InChIKeyAQEILTCWOIFPJZ-UHFFFAOYSA-N
MW665.76 g/mol
LogP5.57
Rot. Bonds11

About 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 157195336) has the molecular formula C35H42F3N7O3 and a molecular weight of 665.76 g/mol. Its IUPAC name is 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID157195336
Molecular FormulaC35H42F3N7O3
Molecular Weight665.76 g/mol
Exact Mass665.33
IUPAC Name1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(CCOC)cc34)cnc21
InChIInChI=1S/C35H42F3N7O3/c1-4-24-20-45(31(46)15-23-6-7-25(30(14-23)35(36,37)38)19-44-11-9-43(5-2)10-12-44)21-26-16-28(18-39-32(24)26)48-34-29-17-27(8-13-47-3)42-33(29)40-22-41-34/h6-7,14,16-18,22,24H,4-5,8-13,15,19-21H2,1-3H3,(H,40,41,42)
InChIKeyAQEILTCWOIFPJZ-UHFFFAOYSA-N
XLogP5.57
TPSA99.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

1-[4-[[5-[6-(methylamino)-2-pyridinyl]-2-(4-morpholin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]piperidin-1-yl]prop-2-en-1-one
CID 155564156
8-cyclopropyl-4-[2-(hydroxymethyl)-3-[2-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-2,3-dihydropyrido[2,3-f][1,4]oxazepin-5-one
CID 90054416
(S)-(4-(5-(2-(9H-Purin-8-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910846
(S)-(4-(5-(2-(3H-Imidazo[4,5-b]pyridin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910939
(S)-(4-(5-(2-(1H-Imidazo[4,5-b]pyrazin-2-yl)propan-2-yl)-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl)phenyl)(morpholino)methanone
CID 117910946
2-fluoro-N-(2-phenyl-5-(pyridin-4-ylmethoxy)pyridin-3-yl)-5-(pyrimidin-2-yl)-4-(trifluoromethyl)benzamide
CID 118393604
[3-[[6-(Aminomethyl)pyrimidin-4-yl]oxymethyl]phenyl]-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-5-yl)methanone;hydrochloride
CID 135185963
US11407757, Cpd 104
CID 149865116
US11407757, Cpd 105
CID 149954062
US11407757, Cpd 11
CID 150121851
US11407757, Cpd 112
CID 150334837
US11407757, Cpd 92
CID 150575732

Frequently Asked Questions

What is the IUPAC name of 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 157195336) is 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is CCC1CN(C(=O)Cc2ccc(CN3CCN(CC)CC3)c(C(F)(F)F)c2)Cc2cc(Oc3ncnc4[nH]c(CCOC)cc34)cnc21.
What is the InChIKey of 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AQEILTCWOIFPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N7O3/c1-4-24-20-45(31(46)15-23-6-7-25(30(14-23)35(36,37)38)19-44-11-9-43(5-2)10-12-44)21-26-16-28(18-39-32(24)26)48-34-29-17-27(8-13-47-3)42-33(29)40-22-41-34/h6-7,14,16-18,22,24H,4-5,8-13,15,19-21H2,1-3H3,(H,40,41,42).
What are the key properties of 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 665.76 g/mol, XLogP of 5.57, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-ethyl-3-[[6-(2-methoxyethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 157195336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).