1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea

C27H20ClF3N6O3 — CID 162395679

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
SMILESCOc1ccc(-n2nc(C)c3c(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1
InChIInChI=1S/C27H20ClF3N6O3/c1-15-23-24(37(36-15)18-6-10-19(39-2)11-7-18)32-14-33-25(23)40-20-8-3-16(4-9-20)34-26(38)35-17-5-12-22(28)21(13-17)27(29,30)31/h3-14H,1-2H3,(H2,34,35,38)
InChIKeyJYPPFONOKAYANB-UHFFFAOYSA-N
MW568.94 g/mol
LogP7.24
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 162395679) has the molecular formula C27H20ClF3N6O3 and a molecular weight of 568.94 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID162395679
Molecular FormulaC27H20ClF3N6O3
Molecular Weight568.94 g/mol
Exact Mass568.12
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea
SMILESCOc1ccc(-n2nc(C)c3c(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1
InChIInChI=1S/C27H20ClF3N6O3/c1-15-23-24(37(36-15)18-6-10-19(39-2)11-7-18)32-14-33-25(23)40-20-8-3-16(4-9-20)34-26(38)35-17-5-12-22(28)21(13-17)27(29,30)31/h3-14H,1-2H3,(H2,34,35,38)
InChIKeyJYPPFONOKAYANB-UHFFFAOYSA-N
XLogP7.24
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.94
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[1-(4-methoxyphenyl)-3-methylpyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]urea
CID 162395682
1-[4-(6-chloropyrimidin-4-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 58659336
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(6-methoxyquinolin-4-yl)oxyphenyl]urea
CID 46198423
1-[4-(4-chloropyrimidin-2-yl)oxyphenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 91587376
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(3-methoxyphenyl)urea
CID 97455774
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[7-(2-ethoxyethoxy)quinazolin-4-yl]oxyphenyl]urea
CID 57329160
2-[1-(4-ethylphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 50791402
1-[4-(4-chloro-3,5-dimethylpyrazol-1-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 35281421
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-ethoxy-1,3,5-triazine-2-carboxamide
CID 25165140
N-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 78811709
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-(4-methoxyphenoxy)-5-nitropyrimidin-4-amine
CID 22537852
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(propan-2-ylcarbamoylamino)purin-9-yl]phenyl]urea
CID 23155291

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea (CID 162395679) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea is COc1ccc(-n2nc(C)c3c(Oc4ccc(NC(=O)Nc5ccc(Cl)c(C(F)(F)F)c5)cc4)ncnc32)cc1.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is JYPPFONOKAYANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N6O3/c1-15-23-24(37(36-15)18-6-10-19(39-2)11-7-18)32-14-33-25(23)40-20-8-3-16(4-9-20)34-26(38)35-17-5-12-22(28)21(13-17)27(29,30)31/h3-14H,1-2H3,(H2,34,35,38).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 568.94 g/mol, XLogP of 7.24, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[1-(4-methoxyphenyl)-3-methylpyrazolo[5,4-d]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 162395679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).