3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol

C22H25FN8O2 — CID 16739391

IUPAC3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
SMILESCN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C22H25FN8O2/c1-30(2)18-9-17(10-19(32)11-18)27-16-4-3-15(24-12-16)13-26-29-22-25-14-20(23)21(28-22)31-5-7-33-8-6-31/h3-4,9-14,27,32H,5-8H2,1-2H3,(H,25,28,29)/b26-13+
InChIKeySRYXYJULIPAZMG-LGJNPRDNSA-N
MW452.49 g/mol
LogP2.81
Rot. Bonds7

About 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol

3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol (PubChem CID 16739391) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol.

Molecular Properties

Compound Name3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
PubChem CID16739391
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC Name3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
SMILESCN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C22H25FN8O2/c1-30(2)18-9-17(10-19(32)11-18)27-16-4-3-15(24-12-16)13-26-29-22-25-14-20(23)21(28-22)31-5-7-33-8-6-31/h3-4,9-14,27,32H,5-8H2,1-2H3,(H,25,28,29)/b26-13+
InChIKeySRYXYJULIPAZMG-LGJNPRDNSA-N
XLogP2.81
TPSA111.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Ethyl 2-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]anilino]acetate
CID 21029856
5-(diethylamino)-2-[(Z)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135628637
3-[[5-Methoxy-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155536401
3-[[5-Methyl-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]phenol
CID 155559199
3-[(4-methyl-6-{[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]amino}pyrimidin-2-yl)amino]phenol
CID 72846765
Phenol, 3-[[2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinyl]amino]-
CID 9945467
3-[[2-Pyrazin-2-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
CID 9945524
2-Fluoro-3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10316881
4-Fluoro-3-[2-morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10474121
3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 16739486
(2-Ethoxy-2-oxoethyl)-[3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]phenyl]azanium
CID 21029855
N4-(2,6-dimethoxypyridin-3-yl)-5-fluoro-N2-(3-hydroxyphenyl)-2,4-pyrimidinediamine
CID 22060227

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The IUPAC name of 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol (CID 16739391) is 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol.
What is the SMILES notation for 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The canonical SMILES for 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol is CN(C)c1cc(O)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
The InChIKey is SRYXYJULIPAZMG-LGJNPRDNSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-30(2)18-9-17(10-19(32)11-18)27-16-4-3-15(24-12-16)13-26-29-22-25-14-20(23)21(28-22)31-5-7-33-8-6-31/h3-4,9-14,27,32H,5-8H2,1-2H3,(H,25,28,29)/b26-13+.
What are the key properties of 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol?
3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol has a molecular weight of 452.49 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol is sourced from PubChem (CID 16739391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).