1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea

C25H25FN6O2S — CID 118319329

IUPAC1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H25FN6O2S/c1-25(2,3)22-32-20(19-9-10-28-23(27)31-19)21(35-22)14-11-15(26)13-17(12-14)30-24(33)29-16-5-7-18(34-4)8-6-16/h5-13H,1-4H3,(H2,27,28,31)(H2,29,30,33)
InChIKeyWVWHGGVZIUKWSM-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.94
Rot. Bonds5

About 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea (PubChem CID 118319329) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
PubChem CID118319329
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H25FN6O2S/c1-25(2,3)22-32-20(19-9-10-28-23(27)31-19)21(35-22)14-11-15(26)13-17(12-14)30-24(33)29-16-5-7-18(34-4)8-6-16/h5-13H,1-4H3,(H2,27,28,31)(H2,29,30,33)
InChIKeyWVWHGGVZIUKWSM-UHFFFAOYSA-N
XLogP5.94
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(2,5-difluorophenyl)urea
CID 118319327
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319384
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 118319483
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
CID 118319509
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 118319497
N-[3-[2-tert-butyl-5-(2-methylsulfanylpyrimidin-4-yl)-1,3-thiazol-4-yl]-2-chloro-5-fluorophenyl]-2,2-dimethylpropanamide
CID 67996457
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-(3,5-dimethoxyphenyl)urea
CID 58829478
1-(4-tert-butylphenyl)-3-methoxyurea
CID 154930476

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea (CID 118319329) is 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(F)cc(-c3sc(C(C)(C)C)nc3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is WVWHGGVZIUKWSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-25(2,3)22-32-20(19-9-10-28-23(27)31-19)21(35-22)14-11-15(26)13-17(12-14)30-24(33)29-16-5-7-18(34-4)8-6-16/h5-13H,1-4H3,(H2,27,28,31)(H2,29,30,33).
What are the key properties of 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 492.58 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118319329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).