1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea

C24H24N8O2 — CID 118888864

About 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea

1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 118888864) has the molecular formula C24H24N8O2 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
• PubChem CID: 118888864
• Molecular Formula: C24H24N8O2
• Molecular Weight: 456.51 g/mol
• Exact Mass: 456.20
• IUPAC Name: 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea
• SMILES: COc1ccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1
• InChI: InChI=1S/C24H24N8O2/c1-34-19-10-8-18(9-11-19)28-24(33)27-17-6-4-16(5-7-17)26-23-25-13-12-21(30-23)29-22-14-20(31-32-22)15-2-3-15/h4-15H,2-3H2,1H3,(H2,27,28,33)(H3,25,26,29,30,31,32)
• InChIKey: DWAPFIGLLRAWBF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 128.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.51
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea?

The IUPAC name of 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea (CID 118888864) is 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea.

What is the SMILES notation for 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea?

The canonical SMILES for 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2ccc(Nc3nccc(Nc4cc(C5CC5)[nH]n4)n3)cc2)cc1.

What is the InChIKey of 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea?

The InChIKey is DWAPFIGLLRAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N8O2/c1-34-19-10-8-18(9-11-19)28-24(33)27-17-6-4-16(5-7-17)26-23-25-13-12-21(30-23)29-22-14-20(31-32-22)15-2-3-15/h4-15H,2-3H2,1H3,(H2,27,28,33)(H3,25,26,29,30,31,32).

What are the key properties of 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea?

1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 456.51 g/mol, XLogP of 5.22, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118888864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).