1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone

C22H21ClFN7O2 — CID 91387785

IUPAC1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C22H21ClFN7O2/c1-14(32)15-8-16(23)10-19(9-15)28-18-3-2-17(25-11-18)12-27-30-22-26-13-20(24)21(29-22)31-4-6-33-7-5-31/h2-3,8-11,13,28H,4-7,12H2,1H3/b30-27+
InChIKeyCMDYUGSVBODDPG-KDJFERLWSA-N
MW469.91 g/mol
LogP4.73
Rot. Bonds7

About 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone

1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone (PubChem CID 91387785) has the molecular formula C22H21ClFN7O2 and a molecular weight of 469.91 g/mol. Its IUPAC name is 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone
PubChem CID91387785
Molecular FormulaC22H21ClFN7O2
Molecular Weight469.91 g/mol
Exact Mass469.14
IUPAC Name1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone
SMILESCC(=O)c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C22H21ClFN7O2/c1-14(32)15-8-16(23)10-19(9-15)28-18-3-2-17(25-11-18)12-27-30-22-26-13-20(24)21(29-22)31-4-6-33-7-5-31/h2-3,8-11,13,28H,4-7,12H2,1H3/b30-27+
InChIKeyCMDYUGSVBODDPG-KDJFERLWSA-N
XLogP4.73
TPSA104.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.91
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

N-[3-chloro-5-(5-methyldiazinan-1-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91502034
3-[3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-methylphenyl]phenol
CID 91124593
N-[3-chloro-4-(1H-pyrazol-5-yl)phenyl]-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]pyridin-3-amine
CID 91312010
3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylimidazol-1-yl)phenol
CID 123294971
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-(4-pyridin-3-ylphenyl)pyridin-3-amine
CID 91441124
3-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]-5-(4-methylpyrazolidin-1-yl)phenol
CID 91090424
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-pyridin-3-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
CID 91336150
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[4-(4-methylpiperazin-2-yl)-3-(trifluoromethyl)phenyl]pyridin-3-amine
CID 91181473
3-ethyl-4-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-phenylaniline
CID 91250267
3-[4-[[6-[[[4-(3-ethylmorpholin-4-yl)-5-fluoropyrimidin-2-yl]diazenyl]methyl]-3-pyridinyl]amino]phenyl]phenol
CID 91580341
5-[3-chloro-5-[(3E,5Z)-octa-3,5,7-trien-4-yl]anilino]-N'-(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)pyridine-2-carbohydrazide
CID 143471143
2-chloro-5-[5-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]furan-2-yl]benzoic acid
CID 91162168

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone (CID 91387785) is 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone is CC(=O)c1cc(Cl)cc(Nc2ccc(C/N=N/c3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone?
The InChIKey is CMDYUGSVBODDPG-KDJFERLWSA-N. The full InChI is InChI=1S/C22H21ClFN7O2/c1-14(32)15-8-16(23)10-19(9-15)28-18-3-2-17(25-11-18)12-27-30-22-26-13-20(24)21(29-22)31-4-6-33-7-5-31/h2-3,8-11,13,28H,4-7,12H2,1H3/b30-27+.
What are the key properties of 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone?
1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone has a molecular weight of 469.91 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-5-[[6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-3-pyridinyl]amino]phenyl]ethanone is sourced from PubChem (CID 91387785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).