1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea

C27H21F4N7O2 — CID 162395682

IUPAC1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)ncnc32)cc1
InChIInChI=1S/C27H21F4N7O2/c1-15-23-24(32-14-33-25(23)38(37-15)19-8-10-20(40-2)11-9-19)34-17-4-6-18(7-5-17)35-26(39)36-22-13-16(27(29,30)31)3-12-21(22)28/h3-14H,1-2H3,(H,32,33,34)(H2,35,36,39)
InChIKeyUXTPRXJDNKXXGN-UHFFFAOYSA-N
MW551.50 g/mol
LogP6.68
Rot. Bonds6

About 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea (PubChem CID 162395682) has the molecular formula C27H21F4N7O2 and a molecular weight of 551.50 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea.

Molecular Properties

Compound Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
PubChem CID162395682
Molecular FormulaC27H21F4N7O2
Molecular Weight551.50 g/mol
Exact Mass551.17
IUPAC Name1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
SMILESCOc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)ncnc32)cc1
InChIInChI=1S/C27H21F4N7O2/c1-15-23-24(32-14-33-25(23)38(37-15)19-8-10-20(40-2)11-9-19)34-17-4-6-18(7-5-17)35-26(39)36-22-13-16(27(29,30)31)3-12-21(22)28/h3-14H,1-2H3,(H,32,33,34)(H2,35,36,39)
InChIKeyUXTPRXJDNKXXGN-UHFFFAOYSA-N
XLogP6.68
TPSA105.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.50
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
CID 162395679
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[(5-oxo-8H-pyrido[2,3-d]pyrimidin-4-yl)amino]phenyl]urea
CID 11554339
5-amino-1-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-methylimidazole-4-carboxamide
CID 11532179
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
4-chloro-N-(4-chlorophenyl)-3-methyl-1-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide
CID 122457031
N-[2-fluoro-5-(trifluoromethyl)phenyl]-4-methoxybenzamide
CID 2224741
1-[4-[(4-chloroimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 143211399
1-[4-[(4-chloro-2-methylimidazo[4,5-c]pyridin-3-yl)methyl]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 11605360
ethyl 4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]benzoate
CID 1298541
2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 50791402
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]-3H-benzimidazol-5-yl]oxy]phenyl]urea
CID 58905753
1-[4-(4-amino-7-methylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 163619460

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea (CID 162395682) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea.
What is the SMILES notation for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea is COc1ccc(-n2nc(C)c3c(Nc4ccc(NC(=O)Nc5cc(C(F)(F)F)ccc5F)cc4)ncnc32)cc1.
What is the InChIKey of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
The InChIKey is UXTPRXJDNKXXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F4N7O2/c1-15-23-24(32-14-33-25(23)38(37-15)19-8-10-20(40-2)11-9-19)34-17-4-6-18(7-5-17)35-26(39)36-22-13-16(27(29,30)31)3-12-21(22)28/h3-14H,1-2H3,(H,32,33,34)(H2,35,36,39).
What are the key properties of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea?
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea has a molecular weight of 551.50 g/mol, XLogP of 6.68, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea is sourced from PubChem (CID 162395682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).