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

C25H26FN7O — CID 118319510

IUPAC1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)c1
InChIInChI=1S/C25H26FN7O/c1-15-6-5-7-16(12-15)29-24(34)30-17-8-9-20(26)18(13-17)19-14-33(25(2,3)4)32-22(19)21-10-11-28-23(27)31-21/h5-14H,1-4H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyFUOYOFASUPVWTC-UHFFFAOYSA-N
MW459.53 g/mol
LogP5.44
Rot. Bonds4

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

1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea (PubChem CID 118319510) has the molecular formula C25H26FN7O and a molecular weight of 459.53 g/mol. Its IUPAC name is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea
PubChem CID118319510
Molecular FormulaC25H26FN7O
Molecular Weight459.53 g/mol
Exact Mass459.22
IUPAC Name1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea
SMILESCc1cccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)c1
InChIInChI=1S/C25H26FN7O/c1-15-6-5-7-16(12-15)29-24(34)30-17-8-9-20(26)18(13-17)19-14-33(25(2,3)4)32-22(19)21-10-11-28-23(27)31-21/h5-14H,1-4H3,(H2,27,28,31)(H2,29,30,34)
InChIKeyFUOYOFASUPVWTC-UHFFFAOYSA-N
XLogP5.44
TPSA110.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.53
LogP ≤ 55.44
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-(3-methylphenyl)urea?
The IUPAC name of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea (CID 118319510) is 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea is Cc1cccc(NC(=O)Nc2ccc(F)c(-c3cn(C(C)(C)C)nc3-c3ccnc(N)n3)c2)c1.
What is the InChIKey of 1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea?
The InChIKey is FUOYOFASUPVWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O/c1-15-6-5-7-16(12-15)29-24(34)30-17-8-9-20(26)18(13-17)19-14-33(25(2,3)4)32-22(19)21-10-11-28-23(27)31-21/h5-14H,1-4H3,(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-(3-methylphenyl)urea?
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]-4-fluorophenyl]-3-(3-methylphenyl)urea has a molecular weight of 459.53 g/mol, XLogP of 5.44, 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-(3-methylphenyl)urea is sourced from PubChem (CID 118319510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).