N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide

C38H49F3N6O3 — CID 123584958

IUPACN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48)
InChIKeyNWMUFBOEHKZDBP-UHFFFAOYSA-N
MW694.84 g/mol
LogP8.09
Rot. Bonds17

About N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide

N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide (PubChem CID 123584958) has the molecular formula C38H49F3N6O3 and a molecular weight of 694.84 g/mol. Its IUPAC name is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide.

Molecular Properties

Compound NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
PubChem CID123584958
Molecular FormulaC38H49F3N6O3
Molecular Weight694.84 g/mol
Exact Mass694.38
IUPAC NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48)
InChIKeyNWMUFBOEHKZDBP-UHFFFAOYSA-N
XLogP8.09
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide (CID 123584958) is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide.
What is the SMILES notation for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The canonical SMILES for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide is CCC=CCC=CCC=CCC=CCC=CCCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1.
What is the InChIKey of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
The InChIKey is NWMUFBOEHKZDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-36(48)44-34-28-32(38(39,40)41)31(30-42-34)33-29-35(46-20-24-49-25-21-46)45-37(43-33)47-22-26-50-27-23-47/h3-4,6-7,9-10,12-13,15-16,28-30H,2,5,8,11,14,17-27H2,1H3,(H,42,44,48).
What are the key properties of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide?
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide has a molecular weight of 694.84 g/mol, XLogP of 8.09, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]icosa-5,8,11,14,17-pentaenamide is sourced from PubChem (CID 123584958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).