4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline

C35H33F2N5O2S — CID 145445017

IUPAC4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1cc(COc2ncc(-c3cc(C)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)cc2F)ccc1NC
InChIInChI=1S/C35H33F2N5O2S/c1-23-16-32(28-18-30(37)34(40-20-28)44-21-24-12-13-31(39-2)27(17-24)19-38)42-35(41-23)45-15-14-33(25-8-4-3-5-9-25)43-22-26-10-6-7-11-29(26)36/h3-13,16-20,33,38-39H,14-15,21-22H2,1-2H3/b38-19+
InChIKeyPFODAUHAPRVGFB-OEPDXVHDSA-N
MW625.75 g/mol
LogP8.18
Rot. Bonds14

About 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline

4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline (PubChem CID 145445017) has the molecular formula C35H33F2N5O2S and a molecular weight of 625.75 g/mol. Its IUPAC name is 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline.

Molecular Properties

Compound Name4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline
PubChem CID145445017
Molecular FormulaC35H33F2N5O2S
Molecular Weight625.75 g/mol
Exact Mass625.23
IUPAC Name4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline
SMILES[H]/N=C/c1cc(COc2ncc(-c3cc(C)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)cc2F)ccc1NC
InChIInChI=1S/C35H33F2N5O2S/c1-23-16-32(28-18-30(37)34(40-20-28)44-21-24-12-13-31(39-2)27(17-24)19-38)42-35(41-23)45-15-14-33(25-8-4-3-5-9-25)43-22-26-10-6-7-11-29(26)36/h3-13,16-20,33,38-39H,14-15,21-22H2,1-2H3/b38-19+
InChIKeyPFODAUHAPRVGFB-OEPDXVHDSA-N
XLogP8.18
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-Methylsulfanyl-5-[2-[[6-[6-(2,2,2-trifluoroethoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidine
CID 118073518
5-[[3-Fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfonyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-1-methylindazole
CID 134202273
5-fluoro-4-[4-fluoro-2-(pyridin-3-ylmethoxy)phenyl]-N-[3-(methylsulfonylmethyl)phenyl]pyrimidin-2-amine
CID 71509179
(Rac)-[[3-({4-[2-(benzyloxy)-4-fluorophenyl]-5-fluoropyrimidin-2-yl}amino)benzyl](methyl)-lambda4-sulfanylidene]-cyanamide
CID 89444507
4-[2-(Benzyloxy)-4-fluorophenyl]-5-fluoro-N-{3-[(methylsulfanyl)methyl]phenyl}pyrimidin-2-amine
CID 89444601
4-[(4-fluorophenyl)methyl]-N-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-2-methylsulfanylpyrimidin-5-amine
CID 89745113
2-Methylsulfanyl-5-[2-[[6-[6-(3,3,3-trifluoropropoxy)pyridin-3-yl]pyridin-2-yl]methyl]phenyl]pyrimidine
CID 118088050
N-[3-methyl-5-[6-(oxan-4-yloxy)pyridin-3-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 118092742
N-[2,4-difluoro-3-[[6-(6-propoxy-3-pyridinyl)quinazolin-4-yl]amino]phenyl]propane-1-sulfonamide
CID 118137168
6-[(4-fluorophenyl)methyl]-N-[4-[(5-fluoro-2-pyridinyl)oxy]phenyl]-2-methylsulfanylpyrimidin-4-amine
CID 118676314
2-[(Z)-1-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]phenyl]but-1-enyl]-5-(methylsulfanylmethyl)-N-pyridin-4-ylpyrimidin-4-amine
CID 118972058
4-(3,4-dihydro-2H-chromen-8-yl)-5-fluoro-N-[3-[(methylsulfinimidoyl)methyl]phenyl]pyrimidin-2-amine
CID 121354121

Frequently Asked Questions

What is the IUPAC name of 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline?
The IUPAC name of 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline (CID 145445017) is 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline.
What is the SMILES notation for 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline?
The canonical SMILES for 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline is [H]/N=C/c1cc(COc2ncc(-c3cc(C)nc(SCCC(OCc4ccccc4F)c4ccccc4)n3)cc2F)ccc1NC.
What is the InChIKey of 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline?
The InChIKey is PFODAUHAPRVGFB-OEPDXVHDSA-N. The full InChI is InChI=1S/C35H33F2N5O2S/c1-23-16-32(28-18-30(37)34(40-20-28)44-21-24-12-13-31(39-2)27(17-24)19-38)42-35(41-23)45-15-14-33(25-8-4-3-5-9-25)43-22-26-10-6-7-11-29(26)36/h3-13,16-20,33,38-39H,14-15,21-22H2,1-2H3/b38-19+.
What are the key properties of 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline?
4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline has a molecular weight of 625.75 g/mol, XLogP of 8.18, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-fluoro-5-[2-[3-[(2-fluorophenyl)methoxy]-3-phenylpropyl]sulfanyl-6-methylpyrimidin-4-yl]-2-pyridinyl]oxymethyl]-2-methanimidoyl-N-methylaniline is sourced from PubChem (CID 145445017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).