3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C42H51F3N8O8 — CID 118226030

IUPAC3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C42H51F3N8O8/c1-30-3-4-32(40(54)50-35-23-34(42(43,44)45)24-36(25-35)53-28-31(2)49-29-53)22-39(30)52-41-48-7-5-38(51-41)33-21-37(27-47-26-33)61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-56-10-9-55-8-6-46/h3-5,7,21-29H,6,8-20,46H2,1-2H3,(H,50,54)(H,48,51,52)
InChIKeyNJUQRUNBPLFETP-UHFFFAOYSA-N
MW852.91 g/mol
LogP5.79
Rot. Bonds27

About 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 118226030) has the molecular formula C42H51F3N8O8 and a molecular weight of 852.91 g/mol. Its IUPAC name is 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID118226030
Molecular FormulaC42H51F3N8O8
Molecular Weight852.91 g/mol
Exact Mass852.38
IUPAC Name3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN)c5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C42H51F3N8O8/c1-30-3-4-32(40(54)50-35-23-34(42(43,44)45)24-36(25-35)53-28-31(2)49-29-53)22-39(30)52-41-48-7-5-38(51-41)33-21-37(27-47-26-33)61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-56-10-9-55-8-6-46/h3-5,7,21-29H,6,8-20,46H2,1-2H3,(H,50,54)(H,48,51,52)
InChIKeyNJUQRUNBPLFETP-UHFFFAOYSA-N
XLogP5.79
TPSA188.25 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.91
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 118226030) is 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cncc(OCCOCCOCCOCCOCCOCCOCCN)c5)n4)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NJUQRUNBPLFETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F3N8O8/c1-30-3-4-32(40(54)50-35-23-34(42(43,44)45)24-36(25-35)53-28-31(2)49-29-53)22-39(30)52-41-48-7-5-38(51-41)33-21-37(27-47-26-33)61-20-19-60-18-17-59-16-15-58-14-13-57-12-11-56-10-9-55-8-6-46/h3-5,7,21-29H,6,8-20,46H2,1-2H3,(H,50,54)(H,48,51,52).
What are the key properties of 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 852.91 g/mol, XLogP of 5.79, 27 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-pyridinyl]pyrimidin-2-yl]amino]-4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 118226030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).