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

C25H26FN7O2 — CID 118319384

IUPAC1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H26FN7O2/c1-25(2,3)22-32-20(21(33-22)19-9-10-28-23(27)31-19)14-11-15(26)13-17(12-14)30-24(34)29-16-5-7-18(35-4)8-6-16/h5-13H,1-4H3,(H,32,33)(H2,27,28,31)(H2,29,30,34)
InChIKeyZCGXOJXDRRSYLW-UHFFFAOYSA-N
MW475.53 g/mol
LogP5.21
Rot. Bonds5

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

1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea (PubChem CID 118319384) has the molecular formula C25H26FN7O2 and a molecular weight of 475.53 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
PubChem CID118319384
Molecular FormulaC25H26FN7O2
Molecular Weight475.53 g/mol
Exact Mass475.21
IUPAC Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cc(F)cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H26FN7O2/c1-25(2,3)22-32-20(21(33-22)19-9-10-28-23(27)31-19)14-11-15(26)13-17(12-14)30-24(34)29-16-5-7-18(35-4)8-6-16/h5-13H,1-4H3,(H,32,33)(H2,27,28,31)(H2,29,30,34)
InChIKeyZCGXOJXDRRSYLW-UHFFFAOYSA-N
XLogP5.21
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.53
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
CID 118319483
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319329
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-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
CID 118319509
1-[1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-3-methylurea
CID 66591456
1,3-bis(4-methoxyphenyl)urea
CID 139045428
5-[5-(2-aminopyrimidin-4-yl)-2-[1-[2-(4-chlorophenoxy)ethylamino]-2-methylpropan-2-yl]-1H-imidazol-4-yl]-2-chlorophenol;hydrochloride
CID 44535728
4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]pyrimidin-2-amine
CID 59137504
(2S)-N-[(2S)-1-[[4-[4-(6-amino-5-methoxy-3-pyridinyl)-2-tert-butyl-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-2-yl]-2-methoxypropanamide
CID 59137334
4-(2-fluoro-4-methoxyphenyl)pyrimidin-2-amine
CID 115505211
1-[3-(2-aminoquinazolin-6-yl)-4-methylphenyl]-3-(3,5-dimethoxyphenyl)urea
CID 58829478
N'-(4-fluorophenyl)-N-(4-methoxyphenyl)oxamide
CID 44995864

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea (CID 118319384) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cc(F)cc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is ZCGXOJXDRRSYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O2/c1-25(2,3)22-32-20(21(33-22)19-9-10-28-23(27)31-19)14-11-15(26)13-17(12-14)30-24(34)29-16-5-7-18(35-4)8-6-16/h5-13H,1-4H3,(H,32,33)(H2,27,28,31)(H2,29,30,34).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea?
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 475.53 g/mol, XLogP of 5.21, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118319384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).