6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine

C25H21F4N7OS — CID 91501353

IUPAC6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFc1cnc(/N=N/Cc2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-13,15,33H,5-8,14H2/b35-32+
InChIKeyQZGVGBUMPMLSSL-LVYIWIAJSA-N
MW543.55 g/mol
LogP6.62
Rot. Bonds7

About 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine

6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 91501353) has the molecular formula C25H21F4N7OS and a molecular weight of 543.55 g/mol. Its IUPAC name is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

Compound Name6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
PubChem CID91501353
Molecular FormulaC25H21F4N7OS
Molecular Weight543.55 g/mol
Exact Mass543.15
IUPAC Name6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine
SMILESFc1cnc(/N=N/Cc2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1
InChIInChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-13,15,33H,5-8,14H2/b35-32+
InChIKeyQZGVGBUMPMLSSL-LVYIWIAJSA-N
XLogP6.62
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.62
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

2,6-Difluoro-N-{2-fluoro-5-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927672
2,6-difluoro-N-[3-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide
CID 56663136
B-Raf IN 18
CID 56673516
5-Benzo[b]thiophen-2-yl-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine
CID 44423533
2,6-Difluoro-N-{3-[2-(1-methylethyl)-5-(2-{[6-(4-morpholinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-1,3-thiazol-4-yl]phenyl}benzenesulfonamide
CID 46927597
5-fluoro-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768829
5-methoxy-2-N-(5-thiophen-3-yl-2-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 156768861
7-(6-Morpholin-4-yl-pyridin-3-yl)-5-thiophen-3-yl-pyrido[2,3-d]pyrimidin-4-ylamine
CID 44381653
6-(6-Morpholin-4-ylpyridin-3-ylethynyl)-5-thiophen-2-ylpyrimidin-4-ylamine
CID 44423531
6-(6-Morpholin-4-ylpyridin-3-ylethynyl)-5-thiophen-3-ylpyrimidin-4-ylamine
CID 44423532
2,6-difluoro-N-[2-fluoro-5-[5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]benzenesulfonamide;hydrochloride
CID 56666591
5-chloro-2-N-(6-thiophen-3-yl-3-pyridinyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 168269572

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?
The IUPAC name of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine (CID 91501353) is 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine.
What is the SMILES notation for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?
The canonical SMILES for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine is Fc1cnc(/N=N/Cc2ccc(Nc3cc(-c4cccs4)cc(C(F)(F)F)c3)cn2)nc1N1CCOCC1.
What is the InChIKey of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?
The InChIKey is QZGVGBUMPMLSSL-LVYIWIAJSA-N. The full InChI is InChI=1S/C25H21F4N7OS/c26-21-15-31-24(34-23(21)36-5-7-37-8-6-36)35-32-14-18-3-4-19(13-30-18)33-20-11-16(22-2-1-9-38-22)10-17(12-20)25(27,28)29/h1-4,9-13,15,33H,5-8,14H2/b35-32+.
What are the key properties of 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine?
6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 543.55 g/mol, XLogP of 6.62, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-thiophen-2-yl-5-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 91501353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).