3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol

C29H29FN6O3 — CID 58877100

IUPAC3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol
SMILESCCc1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H29FN6O3/c1-2-19-12-23(33-24-13-22(15-26(38)16-24)20-4-3-5-25(37)14-20)7-6-21(19)17-32-35-29-31-18-27(30)28(34-29)36-8-10-39-11-9-36/h3-7,12-18,33,37-38H,2,8-11H2,1H3,(H,31,34,35)/b32-17+
InChIKeyWCCDSYHAPYDADU-VTNSRFBWSA-N
MW528.59 g/mol
LogP5.28
Rot. Bonds8

About 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol

3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol (PubChem CID 58877100) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol.

Molecular Properties

Compound Name3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol
PubChem CID58877100
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol
SMILESCCc1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C29H29FN6O3/c1-2-19-12-23(33-24-13-22(15-26(38)16-24)20-4-3-5-25(37)14-20)7-6-21(19)17-32-35-29-31-18-27(30)28(34-29)36-8-10-39-11-9-36/h3-7,12-18,33,37-38H,2,8-11H2,1H3,(H,31,34,35)/b32-17+
InChIKeyWCCDSYHAPYDADU-VTNSRFBWSA-N
XLogP5.28
TPSA115.13 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-Methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 155518316
N2,N4-bis(3-hydroxyphenyl)-5-phenyl-2,4-pyrimidinediamine
CID 22060237
5-(diethylamino)-2-[(Z)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135628637
N4-(3,5-Dimethyl-4-hydroxyphenyl)-5-fluoro-N2-[3-[2-(N-morpholino)ethyleneoxy]phenyl]-2,4-pyrimidinediamine
CID 155926734
US10266549, Example 137*
CID 118905413
5-[[5-Bromo-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 155520238
2-Methyl-5-[[2-(4-morpholin-4-ylanilino)-5-phenylmethoxypyrimidin-4-yl]amino]phenol
CID 155551857
3-[[5-Methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155559199
3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 16739486
3-[[5-fluoro-4-[3-(3-phenyl-2H-1,3,4-oxadiazol-5-yl)anilino]pyrimidin-2-yl]amino]phenol
CID 22060280
N2-(3-tert-butylphenyl)-5-fluoro-N4-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060546
3-[[4-[(8-Ethoxy-5,6,7,8-tetrahydronaphthalen-2-yl)amino]-5-fluoropyrimidin-2-yl]amino]phenol
CID 22060684

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol?
The IUPAC name of 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol (CID 58877100) is 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol.
What is the SMILES notation for 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol?
The canonical SMILES for 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol is CCc1cc(Nc2cc(O)cc(-c3cccc(O)c3)c2)ccc1/C=N/Nc1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol?
The InChIKey is WCCDSYHAPYDADU-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-2-19-12-23(33-24-13-22(15-26(38)16-24)20-4-3-5-25(37)14-20)7-6-21(19)17-32-35-29-31-18-27(30)28(34-29)36-8-10-39-11-9-36/h3-7,12-18,33,37-38H,2,8-11H2,1H3,(H,31,34,35)/b32-17+.
What are the key properties of 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol?
3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol has a molecular weight of 528.59 g/mol, XLogP of 5.28, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethyl-4-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]anilino]-5-(3-hydroxyphenyl)phenol is sourced from PubChem (CID 58877100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).