1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C29H36N8O4S — CID 155586347

About 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 155586347) has the molecular formula C29H36N8O4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 155586347
• Molecular Formula: C29H36N8O4S
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.26
• IUPAC Name: 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1CCCN1CCOCC1
• InChI: InChI=1S/C29H36N8O4S/c1-29(2,3)23-17-24(37(35-23)11-5-10-36-12-14-40-15-13-36)33-28(39)32-20-7-6-19(16-22(20)42-4)41-21-8-9-30-27-26(21)31-18-25(38)34-27/h6-9,16-18H,5,10-15H2,1-4H3,(H,30,34,38)(H2,32,33,39)
• InChIKey: KNGHEGXJEDKBFK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 155586347) is 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is CSc1cc(Oc2ccnc3[nH]c(=O)cnc23)ccc1NC(=O)Nc1cc(C(C)(C)C)nn1CCCN1CCOCC1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is KNGHEGXJEDKBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O4S/c1-29(2,3)23-17-24(37(35-23)11-5-10-36-12-14-40-15-13-36)33-28(39)32-20-7-6-19(16-22(20)42-4)41-21-8-9-30-27-26(21)31-18-25(38)34-27/h6-9,16-18H,5,10-15H2,1-4H3,(H,30,34,38)(H2,32,33,39).

What are the key properties of 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 592.73 g/mol, XLogP of 4.69, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-morpholin-4-ylpropyl)pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).