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

C34H35F3N8O2 — CID 158515347

IUPAC1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone
SMILESCCC1CN(C(=O)Cc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21
InChIInChI=1S/C34H35F3N8O2/c1-4-22-17-45(18-23-14-24(16-39-30(22)23)47-33-26-11-20(2)42-32(26)40-19-41-33)29(46)13-21-12-25-27(34(35,36)37)5-6-28(31(25)38-15-21)44-9-7-43(3)8-10-44/h5-6,11-12,14-16,19,22H,4,7-10,13,17-18H2,1-3H3,(H,40,41,42)
InChIKeyHLODZIFQPAATCC-UHFFFAOYSA-N
MW644.70 g/mol
LogP5.85
Rot. Bonds6

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

1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone (PubChem CID 158515347) has the molecular formula C34H35F3N8O2 and a molecular weight of 644.70 g/mol. Its IUPAC name is 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone.

Molecular Properties

Compound Name1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone
PubChem CID158515347
Molecular FormulaC34H35F3N8O2
Molecular Weight644.70 g/mol
Exact Mass644.28
IUPAC Name1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone
SMILESCCC1CN(C(=O)Cc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21
InChIInChI=1S/C34H35F3N8O2/c1-4-22-17-45(18-23-14-24(16-39-30(22)23)47-33-26-11-20(2)42-32(26)40-19-41-33)29(46)13-21-12-25-27(34(35,36)37)5-6-28(31(25)38-15-21)44-9-7-43(3)8-10-44/h5-6,11-12,14-16,19,22H,4,7-10,13,17-18H2,1-3H3,(H,40,41,42)
InChIKeyHLODZIFQPAATCC-UHFFFAOYSA-N
XLogP5.85
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone?
The IUPAC name of 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone (CID 158515347) is 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone.
What is the SMILES notation for 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone?
The canonical SMILES for 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone is CCC1CN(C(=O)Cc2cnc3c(N4CCN(C)CC4)ccc(C(F)(F)F)c3c2)Cc2cc(Oc3ncnc4[nH]c(C)cc34)cnc21.
What is the InChIKey of 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone?
The InChIKey is HLODZIFQPAATCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N8O2/c1-4-22-17-45(18-23-14-24(16-39-30(22)23)47-33-26-11-20(2)42-32(26)40-19-41-33)29(46)13-21-12-25-27(34(35,36)37)5-6-28(31(25)38-15-21)44-9-7-43(3)8-10-44/h5-6,11-12,14-16,19,22H,4,7-10,13,17-18H2,1-3H3,(H,40,41,42).
What are the key properties of 1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone?
1-[8-ethyl-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone has a molecular weight of 644.70 g/mol, XLogP of 5.85, 6 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-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-[8-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)quinolin-3-yl]ethanone is sourced from PubChem (CID 158515347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).