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

C30H36N8O3 — CID 11563076

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

1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 11563076) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
• PubChem CID: 11563076
• Molecular Formula: C30H36N8O3
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.29
• IUPAC Name: 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
• SMILES: CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CN4CCOCC4)c3)cc2)ncn1
• InChI: InChI=1S/C30H36N8O3/c1-30(2,3)25-17-27(38(36-25)23-7-5-6-21(16-23)19-37-12-14-40-15-13-37)35-29(39)34-22-8-10-24(11-9-22)41-28-18-26(31-4)32-20-33-28/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,31,32,33)(H2,34,35,39)
• InChIKey: WGVGGQBSVHIBRL-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 118.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 11563076) is 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is CNc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(CN4CCOCC4)c3)cc2)ncn1.

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

The InChIKey is WGVGGQBSVHIBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-30(2,3)25-17-27(38(36-25)23-7-5-6-21(16-23)19-37-12-14-40-15-13-37)35-29(39)34-22-8-10-24(11-9-22)41-28-18-26(31-4)32-20-33-28/h5-11,16-18,20H,12-15,19H2,1-4H3,(H,31,32,33)(H2,34,35,39).

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

1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 556.67 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-[3-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 11563076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).