1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea

C29H34N8O3 — CID 11720866

About 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea (PubChem CID 11720866) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea
• PubChem CID: 11720866
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N)ncn3)cc2)n(-c2cccc(CN3CCOCC3)c2)n1
• InChI: InChI=1S/C29H34N8O3/c1-29(2,3)24-16-26(37(35-24)22-6-4-5-20(15-22)18-36-11-13-39-14-12-36)34-28(38)33-21-7-9-23(10-8-21)40-27-17-25(30)31-19-32-27/h4-10,15-17,19H,11-14,18H2,1-3H3,(H2,30,31,32)(H2,33,34,38)
• InChIKey: KSQMIMPKCZETKG-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 132.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	4.81
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)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea?

The IUPAC name of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea (CID 11720866) is 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea.

What is the SMILES notation for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea?

The canonical SMILES for 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3cc(N)ncn3)cc2)n(-c2cccc(CN3CCOCC3)c2)n1.

What is the InChIKey of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea?

The InChIKey is KSQMIMPKCZETKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-29(2,3)24-16-26(37(35-24)22-6-4-5-20(15-22)18-36-11-13-39-14-12-36)34-28(38)33-21-7-9-23(10-8-21)40-27-17-25(30)31-19-32-27/h4-10,15-17,19H,11-14,18H2,1-3H3,(H2,30,31,32)(H2,33,34,38).

What are the key properties of 1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea?

1-[4-(6-aminopyrimidin-4-yl)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea has a molecular weight of 542.64 g/mol, XLogP of 4.81, 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)oxyphenyl]-3-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]urea is sourced from PubChem (CID 11720866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).