4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

C23H22FN5S — CID 134367040

IUPAC4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIInChI=1S/C23H22FN5S/c1-23(2,3)21-29-19(15-10-7-11-16(25)18(15)24)20(30-21)17-12-13-26-22(28-17)27-14-8-5-4-6-9-14/h4-13H,25H2,1-3H3,(H,26,27,28)
InChIKeyZDCMSOOLFSKNPY-UHFFFAOYSA-N
MW419.53 g/mol
LogP6.03
Rot. Bonds4

About 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine

4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (PubChem CID 134367040) has the molecular formula C23H22FN5S and a molecular weight of 419.53 g/mol. Its IUPAC name is 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
PubChem CID134367040
Molecular FormulaC23H22FN5S
Molecular Weight419.53 g/mol
Exact Mass419.16
IUPAC Name4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
SMILESCC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1
InChIInChI=1S/C23H22FN5S/c1-23(2,3)21-29-19(15-10-7-11-16(25)18(15)24)20(30-21)17-12-13-26-22(28-17)27-14-8-5-4-6-9-14/h4-13H,25H2,1-3H3,(H,26,27,28)
InChIKeyZDCMSOOLFSKNPY-UHFFFAOYSA-N
XLogP6.03
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[2-tert-butyl-4-[2-fluoro-3-(3,3,3-trifluoropropylsulfanylamino)phenyl]-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine
CID 139449562
[4-[6-[[4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]-cyclohexylmethanone
CID 172570530
CID 172570416
CID 172570416
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
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
3-[2-tert-butyl-5-(2-chloropyrimidin-4-yl)-1,3-thiazol-4-yl]-5-chloro-2-fluoroaniline
CID 176827224
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfonamide
CID 70652006
tert-butyl 4-[4-[[4-[2-tert-butyl-4-[2-fluoro-3-(propylsulfonylamino)phenyl]-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]benzoyl]piperazine-1-carboxylate
CID 172570081
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-[2-tert-butyl-5-[2-(cyclohexylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-2-fluorophenyl]propane-1-sulfinamide
CID 172570356
N-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-4-yl]-2-fluorophenyl]pyrrolidine-1-sulfinamide
CID 166975832

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The IUPAC name of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine (CID 134367040) is 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is CC(C)(C)c1nc(-c2cccc(N)c2F)c(-c2ccnc(Nc3ccccc3)n2)s1.
What is the InChIKey of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
The InChIKey is ZDCMSOOLFSKNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5S/c1-23(2,3)21-29-19(15-10-7-11-16(25)18(15)24)20(30-21)17-12-13-26-22(28-17)27-14-8-5-4-6-9-14/h4-13H,25H2,1-3H3,(H,26,27,28).
What are the key properties of 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine?
4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine has a molecular weight of 419.53 g/mol, XLogP of 6.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-amino-2-fluorophenyl)-2-tert-butyl-1,3-thiazol-5-yl]-N-phenylpyrimidin-2-amine is sourced from PubChem (CID 134367040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).