1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea

C26H29N7O4 — CID 11526243

About 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea

1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea (PubChem CID 11526243) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
• PubChem CID: 11526243
• Molecular Formula: C26H29N7O4
• Molecular Weight: 503.56 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea
• SMILES: COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3cc(N)ncn3)c(OC)c2)cc1
• InChI: InChI=1S/C26H29N7O4/c1-26(2,3)21-13-23(33(32-21)17-7-9-18(35-4)10-8-17)31-25(34)30-16-6-11-19(20(12-16)36-5)37-24-14-22(27)28-15-29-24/h6-15H,1-5H3,(H2,27,28,29)(H2,30,31,34)
• InChIKey: NYOUEZPMSCRZLO-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 138.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.56
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea (CID 11526243) is 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea is COc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(Oc3cc(N)ncn3)c(OC)c2)cc1.

What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

The InChIKey is NYOUEZPMSCRZLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-26(2,3)21-13-23(33(32-21)17-7-9-18(35-4)10-8-17)31-25(34)30-16-6-11-19(20(12-16)36-5)37-24-14-22(27)28-15-29-24/h6-15H,1-5H3,(H2,27,28,29)(H2,30,31,34).

What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea?

1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea has a molecular weight of 503.56 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(6-aminopyrimidin-4-yl)oxy-3-methoxyphenyl]-3-[3-tert-butyl-1-(4-methoxyphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 11526243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).