4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine

C32H32F2N8OS2 — CID 91523209

IUPAC4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(/N=S(\CC)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C32H32F2N8OS2/c1-3-35-32-40-28(21-7-5-8-22(19-21)41-45(4-2)30-24(33)9-6-10-25(30)34)29(44-32)26-13-14-36-31(39-26)38-23-11-12-27(37-20-23)42-15-17-43-18-16-42/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,35,40)(H,36,38,39)
InChIKeyUFCJKFOCPJWLKG-UHFFFAOYSA-N
MW646.79 g/mol
LogP7.46
Rot. Bonds10

About 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine

4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine (PubChem CID 91523209) has the molecular formula C32H32F2N8OS2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
PubChem CID91523209
Molecular FormulaC32H32F2N8OS2
Molecular Weight646.79 g/mol
Exact Mass646.21
IUPAC Name4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine
SMILESCCNc1nc(-c2cccc(/N=S(\CC)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1
InChIInChI=1S/C32H32F2N8OS2/c1-3-35-32-40-28(21-7-5-8-22(19-21)41-45(4-2)30-24(33)9-6-10-25(30)34)29(44-32)26-13-14-36-31(39-26)38-23-11-12-27(37-20-23)42-15-17-43-18-16-42/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,35,40)(H,36,38,39)
InChIKeyUFCJKFOCPJWLKG-UHFFFAOYSA-N
XLogP7.46
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.79
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine with MolForge

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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-Bis(Fluoranyl)-N-[3-[5-[2-[(3-Methylsulfonylphenyl)amino]pyrimidin-4-Yl]-2-Morpholin-4-Yl-1,3-Thiazol-4-Yl]phenyl]benzenesulfonamide
CID 91971264
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-2-fluorobenzenesulfonamide
CID 46927522
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-3-fluorobenzenesulfonamide
CID 56659673
N-[3-[5-[2-[[6-(4-acetylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]-2-propan-2-yl-1,3-thiazol-4-yl]phenyl]-2,5-difluorobenzenesulfonamide
CID 56659674
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
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 145979645
4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991173
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-(4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 145991893
4-[4-(4-fluorophenyl)-2-piperidin-4-yl-1,3-thiazol-5-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 155546230
N-{3-[5-(2-{[6-(4-Acetyl-1-piperazinyl)-3-pyridinyl]amino}-4-pyrimidinyl)-2-(1-methylethyl)-1,3-thiazol-4-yl]phenyl}-4-fluorobenzenesulfonamide
CID 46927521

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine (CID 91523209) is 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine is CCNc1nc(-c2cccc(/N=S(\CC)c3c(F)cccc3F)c2)c(-c2ccnc(Nc3ccc(N4CCOCC4)nc3)n2)s1.
What is the InChIKey of 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
The InChIKey is UFCJKFOCPJWLKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F2N8OS2/c1-3-35-32-40-28(21-7-5-8-22(19-21)41-45(4-2)30-24(33)9-6-10-25(30)34)29(44-32)26-13-14-36-31(39-26)38-23-11-12-27(37-20-23)42-15-17-43-18-16-42/h5-14,19-20H,3-4,15-18H2,1-2H3,(H,35,40)(H,36,38,39).
What are the key properties of 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine?
4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine has a molecular weight of 646.79 g/mol, XLogP of 7.46, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2,6-difluorophenyl)-ethyl-λ4-sulfanylidene]amino]phenyl]-N-ethyl-5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91523209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).