1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea

C28H30FN9O2 — CID 174574597

About 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea (PubChem CID 174574597) has the molecular formula C28H30FN9O2 and a molecular weight of 543.61 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea
• PubChem CID: 174574597
• Molecular Formula: C28H30FN9O2
• Molecular Weight: 543.61 g/mol
• Exact Mass: 543.25
• IUPAC Name: 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea
• SMILES: CNC1(C)N=Cc2nc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c(=O)[nH]c2N1
• InChI: InChI=1S/C28H30FN9O2/c1-27(2,3)21-14-22(38(37-21)17-9-7-6-8-10-17)34-26(40)33-19-13-16(11-12-18(19)29)23-25(39)35-24-20(32-23)15-31-28(4,30-5)36-24/h6-15,30H,1-5H3,(H2,33,34,40)(H2,35,36,39)
• InChIKey: QWHLJELUVNXJPY-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 141.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.61
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea?

The IUPAC name of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea (CID 174574597) is 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea.

What is the SMILES notation for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea?

The canonical SMILES for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea is CNC1(C)N=Cc2nc(-c3ccc(F)c(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccccc4)c3)c(=O)[nH]c2N1.

What is the InChIKey of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea?

The InChIKey is QWHLJELUVNXJPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN9O2/c1-27(2,3)21-14-22(38(37-21)17-9-7-6-8-10-17)34-26(40)33-19-13-16(11-12-18(19)29)23-25(39)35-24-20(32-23)15-31-28(4,30-5)36-24/h6-15,30H,1-5H3,(H2,33,34,40)(H2,35,36,39).

What are the key properties of 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea?

1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea has a molecular weight of 543.61 g/mol, XLogP of 4.44, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[2-fluoro-5-[2-methyl-2-(methylamino)-7-oxo-1,8-dihydropteridin-6-yl]phenyl]urea is sourced from PubChem (CID 174574597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).