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

C20H14ClF3N6O2 — CID 171350679

IUPAC1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIInChI=1S/C20H14ClF3N6O2/c1-30-17-14(9-27-30)18(26-10-25-17)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-16(21)15(8-12)20(22,23)24/h2-10H,1H3,(H2,28,29,31)
InChIKeyGTYIHPYAKKJHRZ-UHFFFAOYSA-N
MW462.82 g/mol
LogP5.47
Rot. Bonds4

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

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea (PubChem CID 171350679) has the molecular formula C20H14ClF3N6O2 and a molecular weight of 462.82 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
PubChem CID171350679
Molecular FormulaC20H14ClF3N6O2
Molecular Weight462.82 g/mol
Exact Mass462.08
IUPAC Name1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea
SMILESCn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21
InChIInChI=1S/C20H14ClF3N6O2/c1-30-17-14(9-27-30)18(26-10-25-17)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-16(21)15(8-12)20(22,23)24/h2-10H,1H3,(H2,28,29,31)
InChIKeyGTYIHPYAKKJHRZ-UHFFFAOYSA-N
XLogP5.47
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.82
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea?
The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea (CID 171350679) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea is Cn1ncc2c(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)ncnc21.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea?
The InChIKey is GTYIHPYAKKJHRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N6O2/c1-30-17-14(9-27-30)18(26-10-25-17)32-13-5-2-11(3-6-13)28-19(31)29-12-4-7-16(21)15(8-12)20(22,23)24/h2-10H,1H3,(H2,28,29,31).
What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea?
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea has a molecular weight of 462.82 g/mol, XLogP of 5.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)oxyphenyl]urea is sourced from PubChem (CID 171350679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).