1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea

C24H23F2N7O — CID 118319509

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(F)cc3)ccc2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H23F2N7O/c1-24(2,3)33-13-18(21(32-33)20-10-11-28-22(27)31-20)17-12-16(8-9-19(17)26)30-23(34)29-15-6-4-14(25)5-7-15/h4-13H,1-3H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyZORZSXFXQGLKJC-UHFFFAOYSA-N
MW463.49 g/mol
LogP5.27
Rot. Bonds4

About 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea (PubChem CID 118319509) has the molecular formula C24H23F2N7O and a molecular weight of 463.49 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
PubChem CID118319509
Molecular FormulaC24H23F2N7O
Molecular Weight463.49 g/mol
Exact Mass463.19
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea
SMILESCC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(F)cc3)ccc2F)c(-c2ccnc(N)n2)n1
InChIInChI=1S/C24H23F2N7O/c1-24(2,3)33-13-18(21(32-33)20-10-11-28-22(27)31-20)17-12-16(8-9-19(17)26)30-23(34)29-15-6-4-14(25)5-7-15/h4-13H,1-3H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyZORZSXFXQGLKJC-UHFFFAOYSA-N
XLogP5.27
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.49
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea (CID 118319509) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea is CC(C)(C)n1cc(-c2cc(NC(=O)Nc3ccc(F)cc3)ccc2F)c(-c2ccnc(N)n2)n1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZORZSXFXQGLKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F2N7O/c1-24(2,3)33-13-18(21(32-33)20-10-11-28-22(27)31-20)17-12-16(8-9-19(17)26)30-23(34)29-15-6-4-14(25)5-7-15/h4-13H,1-3H3,(H2,27,28,31)(H2,29,30,34).
What are the key properties of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea has a molecular weight of 463.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 118319509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).