N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide

C40H51F3N6O3 — CID 123780409

IUPACN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C40H51F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(50)46-36-30-34(40(41,42)43)33(32-44-36)35-31-37(48-22-26-51-27-23-48)47-39(45-35)49-24-28-52-29-25-49/h3-4,6-7,9-10,12-13,15-16,18-19,30-32H,2,5,8,11,14,17,20-29H2,1H3,(H,44,46,50)
InChIKeyZOHGIBYCHCEAOW-UHFFFAOYSA-N
MW720.88 g/mol
LogP8.65
Rot. Bonds18

About N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide

N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide (PubChem CID 123780409) has the molecular formula C40H51F3N6O3 and a molecular weight of 720.88 g/mol. Its IUPAC name is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide.

Molecular Properties

Compound NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide
PubChem CID123780409
Molecular FormulaC40H51F3N6O3
Molecular Weight720.88 g/mol
Exact Mass720.40
IUPAC NameN-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIInChI=1S/C40H51F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(50)46-36-30-34(40(41,42)43)33(32-44-36)35-31-37(48-22-26-51-27-23-48)47-39(45-35)49-24-28-52-29-25-49/h3-4,6-7,9-10,12-13,15-16,18-19,30-32H,2,5,8,11,14,17,20-29H2,1H3,(H,44,46,50)
InChIKeyZOHGIBYCHCEAOW-UHFFFAOYSA-N
XLogP8.65
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 58.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Buparlisib
CID 16654980
Bimiralisib
CID 58507717
(4R)-4-[(1S)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)pyridin-4-yl]pyridin-2-yl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 90415637
(4R)-4-[(1R)-1-fluoroethyl]-3-[2-[[(1S)-1-[4-methyl-5-[2-(trifluoromethyl)-4-pyridinyl]-2-pyridinyl]ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 145954559
(S)-4-(Difluoromethyl)-5-(4-(3-methylmorpholino)-6-morpholino-1,3,5-triazin-2-yl)pyridin-2-amine
CID 121334433
N-[4-[2-[(4-Morpholin-4-Ylphenyl)amino]pyrimidin-4-Yl]phenyl]ethanamide
CID 24877326
5-(2,6-Dimorpholin-4-ylpyridin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
CID 58508157
1-(4-(4,6-bis((R)-3-methylmorpholino)-1,3,5-triazin-2-yl)phenyl)-3-(pyridin-4-yl)urea
CID 46884583
2-[[4-[5,6,7,8-Tetrahydro-4-[(3S)-3-methyl-4-morpholinyl]-7-(2-pyrimidinyl)pyrido[3,4-d]pyrimidin-2-yl]phenyl]amino]-4(3H)-pyrimidinone
CID 59239300
2-(1,1-difluoroethyl)-N-[5-[2-(2-hydroxyethylamino)-6-morpholin-4-ylpyridin-4-yl]-6-methylpyridin-3-yl]pyridine-4-carboxamide
CID 117610115
Pqr626
CID 121334440
4-(difluoromethyl)-5-[4-(3,3-dimethylmorpholin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]pyridin-2-amine
CID 121334501

Frequently Asked Questions

What is the IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide?
The IUPAC name of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide (CID 123780409) is N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide.
What is the SMILES notation for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide?
The canonical SMILES for N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=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]docosa-4,7,10,13,16,19-hexaenamide?
The InChIKey is ZOHGIBYCHCEAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F3N6O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-38(50)46-36-30-34(40(41,42)43)33(32-44-36)35-31-37(48-22-26-51-27-23-48)47-39(45-35)49-24-28-52-29-25-49/h3-4,6-7,9-10,12-13,15-16,18-19,30-32H,2,5,8,11,14,17,20-29H2,1H3,(H,44,46,50).
What are the key properties of N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide?
N-[5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)-2-pyridinyl]docosa-4,7,10,13,16,19-hexaenamide has a molecular weight of 720.88 g/mol, XLogP of 8.65, 18 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]docosa-4,7,10,13,16,19-hexaenamide is sourced from PubChem (CID 123780409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).