3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol

C28H28F4N8O2 — CID 143471159

IUPAC3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
SMILESCCCOCCNc1nc(N/N=C/c2ccc(Nc3cc(Nc4cccc(O)c4)cc(C(F)(F)F)c3)cn2)ncc1F
InChIInChI=1S/C28H28F4N8O2/c1-2-9-42-10-8-33-26-25(29)17-35-27(39-26)40-36-16-20-6-7-21(15-34-20)38-23-12-18(28(30,31)32)11-22(13-23)37-19-4-3-5-24(41)14-19/h3-7,11-17,37-38,41H,2,8-10H2,1H3,(H2,33,35,39,40)/b36-16+
InChIKeyQIANDBAHJIOKDQ-ODQASSKESA-N
MW584.58 g/mol
LogP6.51
Rot. Bonds13

About 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol

3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol (PubChem CID 143471159) has the molecular formula C28H28F4N8O2 and a molecular weight of 584.58 g/mol. Its IUPAC name is 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol.

Molecular Properties

Compound Name3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
PubChem CID143471159
Molecular FormulaC28H28F4N8O2
Molecular Weight584.58 g/mol
Exact Mass584.23
IUPAC Name3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol
SMILESCCCOCCNc1nc(N/N=C/c2ccc(Nc3cc(Nc4cccc(O)c4)cc(C(F)(F)F)c3)cn2)ncc1F
InChIInChI=1S/C28H28F4N8O2/c1-2-9-42-10-8-33-26-25(29)17-35-27(39-26)40-36-16-20-6-7-21(15-34-20)38-23-12-18(28(30,31)32)11-22(13-23)37-19-4-3-5-24(41)14-19/h3-7,11-17,37-38,41H,2,8-10H2,1H3,(H2,33,35,39,40)/b36-16+
InChIKeyQIANDBAHJIOKDQ-ODQASSKESA-N
XLogP6.51
TPSA128.61 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.58
LogP ≤ 56.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol with MolForge

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Related Compounds

4-(5-Hydroxy-2-methylanilino)-2-(2-pyrazinyl)-6-trifluoromethylpyrimidine
CID 22732487
5-(diethylamino)-2-[(Z)-{2-[5-fluoro-4-(morpholin-4-yl)pyrimidin-2-yl]hydrazinylidene}methyl]phenol
CID 135628637
3-[[2-(Methylamino)-1-[3-(trifluoromethyl)phenyl]imidazo[4,5-c]pyridin-6-yl]amino]phenol
CID 71447959
3-(dimethylamino)-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenol
CID 16739391
3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 16739486
3-(Dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-2-pyridinyl]-3-pyridinyl]amino]phenol
CID 25069482
3-(Dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-5-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol
CID 25069801
3-(Dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-4-methyl-2-pyridinyl]-3-pyridinyl]amino]phenol
CID 25069802
3-(Dimethylamino)-5-[[6-[2-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrimidin-4-yl]-3-pyridinyl]amino]phenol
CID 25069803
3-(Dimethylamino)-5-[[6-[4-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-pyridinyl]amino]phenol
CID 25069805
3-(Dimethylamino)-5-[[6-[6-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyrazin-2-yl]-3-pyridinyl]amino]phenol
CID 25070127
3-(Dimethylamino)-5-[[6-[1-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazinan-3-yl]-3-pyridinyl]amino]phenol
CID 25073590

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The IUPAC name of 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol (CID 143471159) is 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol.
What is the SMILES notation for 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The canonical SMILES for 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol is CCCOCCNc1nc(N/N=C/c2ccc(Nc3cc(Nc4cccc(O)c4)cc(C(F)(F)F)c3)cn2)ncc1F.
What is the InChIKey of 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
The InChIKey is QIANDBAHJIOKDQ-ODQASSKESA-N. The full InChI is InChI=1S/C28H28F4N8O2/c1-2-9-42-10-8-33-26-25(29)17-35-27(39-26)40-36-16-20-6-7-21(15-34-20)38-23-12-18(28(30,31)32)11-22(13-23)37-19-4-3-5-24(41)14-19/h3-7,11-17,37-38,41H,2,8-10H2,1H3,(H2,33,35,39,40)/b36-16+.
What are the key properties of 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol?
3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol has a molecular weight of 584.58 g/mol, XLogP of 6.51, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(E)-[[5-fluoro-4-(2-propoxyethylamino)pyrimidin-2-yl]hydrazinylidene]methyl]-3-pyridinyl]amino]-5-(trifluoromethyl)anilino]phenol is sourced from PubChem (CID 143471159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).