N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide

C26H34FN5OS2 — CID 172570356

IUPACN-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCCCC3)n2)c1F
InChIInChI=1S/C26H34FN5OS2/c1-5-16-35(33)32-19-13-9-12-18(21(19)27)22-23(34-24(31-22)26(2,3)4)20-14-15-28-25(30-20)29-17-10-7-6-8-11-17/h9,12-15,17,32H,5-8,10-11,16H2,1-4H3,(H,28,29,30)
InChIKeyZEUDDYPMILPQAV-UHFFFAOYSA-N
MW515.72 g/mol
LogP6.93
Rot. Bonds8

About N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide

N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide (PubChem CID 172570356) has the molecular formula C26H34FN5OS2 and a molecular weight of 515.72 g/mol. Its IUPAC name is N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide.

Molecular Properties

Compound NameN-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
PubChem CID172570356
Molecular FormulaC26H34FN5OS2
Molecular Weight515.72 g/mol
Exact Mass515.22
IUPAC NameN-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
SMILESCCCS(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCCCC3)n2)c1F
InChIInChI=1S/C26H34FN5OS2/c1-5-16-35(33)32-19-13-9-12-18(21(19)27)22-23(34-24(31-22)26(2,3)4)20-14-15-28-25(30-20)29-17-10-7-6-8-11-17/h9,12-15,17,32H,5-8,10-11,16H2,1-4H3,(H,28,29,30)
InChIKeyZEUDDYPMILPQAV-UHFFFAOYSA-N
XLogP6.93
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.72
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-[2-tert-butyl-5-[2-[(1-methylsulfinylpiperidin-4-yl)amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]cyclopropanesulfonamide
CID 176961382
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-(1-piperidin-4-ylpiperidin-4-yl)pyrimidin-2-amine
CID 172570309
N-[3-[2-tert-butyl-5-[2-[[(3R)-pyrrolidin-3-yl]methylamino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172570452
N-[3-[2-tert-butyl-5-[2-[4-[1-(1-pyridin-2-ylazetidine-3-carbonyl)piperidin-4-yl]anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide;piperidine-2,6-dione
CID 172570291
2-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]acetic acid
CID 172570001
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
CID 166975832
4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-[4-(1-methylpiperidin-4-yl)phenyl]pyrimidin-2-amine
CID 172570458
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 172569915
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-2-fluoro-N-propylsulfanylaniline
CID 172569923
N-[3-[2-tert-butyl-5-[2-[[1-(piperidin-4-ylmethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide;hydrochloride
CID 178178928
4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 139449562

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide?
The IUPAC name of N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide (CID 172570356) is N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide.
What is the SMILES notation for N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide?
The canonical SMILES for N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide is CCCS(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(NC3CCCCC3)n2)c1F.
What is the InChIKey of N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide?
The InChIKey is ZEUDDYPMILPQAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN5OS2/c1-5-16-35(33)32-19-13-9-12-18(21(19)27)22-23(34-24(31-22)26(2,3)4)20-14-15-28-25(30-20)29-17-10-7-6-8-11-17/h9,12-15,17,32H,5-8,10-11,16H2,1-4H3,(H,28,29,30).
What are the key properties of N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide?
N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide has a molecular weight of 515.72 g/mol, XLogP of 6.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide is sourced from PubChem (CID 172570356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).