3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol

C30H30ClFN6O2 — CID 90900388

IUPAC3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-16,18-19,35,39H,8-11,17H2,1-2H3/b37-34+
InChIKeyPYJOGOWREWTPRF-NFSLGCCLSA-N
MW561.06 g/mol
LogP7.63
Rot. Bonds8

About 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol

3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol (PubChem CID 90900388) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol.

Molecular Properties

Compound Name3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol
PubChem CID90900388
Molecular FormulaC30H30ClFN6O2
Molecular Weight561.06 g/mol
Exact Mass560.21
IUPAC Name3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol
SMILESCC(C)c1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1
InChIInChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-16,18-19,35,39H,8-11,17H2,1-2H3/b37-34+
InChIKeyPYJOGOWREWTPRF-NFSLGCCLSA-N
XLogP7.63
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.06
LogP ≤ 57.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[6-[(E)-2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethenyl]-3-pyridinyl]amino]phenyl]phenol
CID 44177133
3-[4-[[6-[(5-Fluoro-4-morpholin-4-ylpyrimidin-2-yl)methyliminomethyl]-3-pyridinyl]amino]phenyl]phenol
CID 44177135
N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)-N-[5-[4-(3-hydroxyphenyl)anilino]-2-pyridinyl]methanimidamide
CID 44177359
3-chloro-5-[[3-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-5-methylphenyl]methyl]phenol
CID 57945926
3-[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methylpyridin-3-yl]amino]-2-(trifluoromethyl)phenyl]phenol
CID 57945947
3-[[2-chloro-4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-6-methylphenyl]methyl]phenol
CID 57945992
3-[[4-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-methylphenyl]methyl]phenol
CID 57946021
3-[4-[3-ethyl-4-[(E)-[[4-(2-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876687
3-[4-[3-ethyl-4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]anilino]phenyl]phenol
CID 58876692
3-[4-[4-[(E)-[[5-fluoro-4-(2-propan-2-ylmorpholin-4-yl)pyrimidin-2-yl]hydrazinylidene]methyl]-3-methylanilino]phenyl]phenol
CID 58876714
2-[3-chloro-5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876756
3-[3-chloro-5-[[2-ethyl-6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 58876774

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol?
The IUPAC name of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol (CID 90900388) is 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol.
What is the SMILES notation for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol?
The canonical SMILES for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol is CC(C)c1cc(Nc2cc(Cl)cc(-c3cccc(O)c3)c2)ccc1C/N=N/c1ncc(F)c(N2CCOCC2)n1.
What is the InChIKey of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol?
The InChIKey is PYJOGOWREWTPRF-NFSLGCCLSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-19(2)27-16-24(35-25-13-22(12-23(31)15-25)20-4-3-5-26(39)14-20)7-6-21(27)17-34-37-30-33-18-28(32)29(36-30)38-8-10-40-11-9-38/h3-7,12-16,18-19,35,39H,8-11,17H2,1-2H3/b37-34+.
What are the key properties of 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol?
3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol has a molecular weight of 561.06 g/mol, XLogP of 7.63, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-5-[4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-propan-2-ylanilino]phenyl]phenol is sourced from PubChem (CID 90900388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).