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

C27H25ClFN7O2 — CID 90839967

IUPAC3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Cl)c1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C27H25ClFN7O2/c1-17-25(33-20-7-5-18(6-8-20)19-3-2-4-22(37)13-19)23(28)14-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-9-11-38-12-10-36/h2-8,13-14,16,33,37H,9-12,15H2,1H3/b35-31+
InChIKeyJTTXHXUPOHWLTR-JSLDZMDGSA-N
MW534.00 g/mol
LogP6.21
Rot. Bonds7

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

3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (PubChem CID 90839967) has the molecular formula C27H25ClFN7O2 and a molecular weight of 534.00 g/mol. Its IUPAC name is 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.

Molecular Properties

Compound Name3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
PubChem CID90839967
Molecular FormulaC27H25ClFN7O2
Molecular Weight534.00 g/mol
Exact Mass533.17
IUPAC Name3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol
SMILESCc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Cl)c1Nc1ccc(-c2cccc(O)c2)cc1
InChIInChI=1S/C27H25ClFN7O2/c1-17-25(33-20-7-5-18(6-8-20)19-3-2-4-22(37)13-19)23(28)14-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-9-11-38-12-10-36/h2-8,13-14,16,33,37H,9-12,15H2,1H3/b35-31+
InChIKeyJTTXHXUPOHWLTR-JSLDZMDGSA-N
XLogP6.21
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.00
LogP ≤ 56.21
H-Bond Donors ≤ 52
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

3-[2-Morpholin-4-yl-6-(pyridin-3-ylamino)pyrimidin-4-yl]phenol
CID 10405525
3-(2-morpholino-7-(pyridin-3-yl)-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)phenol
CID 24888918
3-(6-(6-Methoxypyridin-3-ylamino)-2-morpholinopyrimidin-4-yl)phenol
CID 50908894
3-(2-Morpholino-6-(2-(pyridin-4-yl)ethylamino)pyrimidin-4-yl)phenol
CID 51346892
3-(2-Morpholino-6-(pyridin-3-ylmethylamino)pyrimidin-4-yl)phenol
CID 52946248
3-(2-Morpholino-6-(quinolin-3-ylamino)pyrimidin-4-yl)phenol
CID 53320102
3-(2-Morpholino-6-(pyridin-4-ylmethylamino)pyrimidin-4-yl)phenol
CID 53320906
3-(2-Morpholino-6-(2-(pyridin-2-yl)ethylamino)pyrimidin-4-yl)phenol
CID 53325374
3-(2-Morpholino-6-(pyridin-2-ylmethylamino)pyrimidin-4-yl)phenol
CID 53325515
3-(2-Morpholino-6-(2-(pyridin-3-yl)ethylamino)pyrimidin-4-yl)phenol
CID 53326166
3-(6-Morpholino-2-(pyridin-2-ylmethylamino)pyrimidin-4-yl)phenol
CID 53318739
3-(6-Morpholino-2-(2-(pyridin-2-yl)ethylamino)pyrimidin-4-yl)phenol
CID 53320017

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The IUPAC name of 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol (CID 90839967) is 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol.
What is the SMILES notation for 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The canonical SMILES for 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is Cc1nc(C/N=N/c2ncc(F)c(N3CCOCC3)n2)cc(Cl)c1Nc1ccc(-c2cccc(O)c2)cc1.
What is the InChIKey of 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
The InChIKey is JTTXHXUPOHWLTR-JSLDZMDGSA-N. The full InChI is InChI=1S/C27H25ClFN7O2/c1-17-25(33-20-7-5-18(6-8-20)19-3-2-4-22(37)13-19)23(28)14-21(32-17)15-31-35-27-30-16-24(29)26(34-27)36-9-11-38-12-10-36/h2-8,13-14,16,33,37H,9-12,15H2,1H3/b35-31+.
What are the key properties of 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol?
3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol has a molecular weight of 534.00 g/mol, XLogP of 6.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-chloro-6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-2-methyl-3-pyridinyl]amino]phenyl]phenol is sourced from PubChem (CID 90839967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).