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

C33H36N8O4S — CID 155586520

About 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 155586520) has the molecular formula C33H36N8O4S and a molecular weight of 640.77 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 155586520
• Molecular Formula: C33H36N8O4S
• Molecular Weight: 640.77 g/mol
• Exact Mass: 640.26
• IUPAC Name: 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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)nn1-c1ccc(CN2CCOCC2)cc1
• InChI: InChI=1S/C33H36N8O4S/c1-33(2,3)27-18-28(41(39-27)22-7-5-21(6-8-22)20-40-13-15-44-16-14-40)37-32(43)36-24-10-9-23(17-26(24)46-4)45-25-11-12-34-31-30(25)35-19-29(42)38-31/h5-12,17-19H,13-16,20H2,1-4H3,(H,34,38,42)(H2,36,37,43)
• InChIKey: SRCYNBLAXPDSKX-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 139.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.77
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]pyrazol-5-yl]-3-[2-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 155586520) is 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]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)nn1-c1ccc(CN2CCOCC2)cc1.

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

The InChIKey is SRCYNBLAXPDSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N8O4S/c1-33(2,3)27-18-28(41(39-27)22-7-5-21(6-8-22)20-40-13-15-44-16-14-40)37-32(43)36-24-10-9-23(17-26(24)46-4)45-25-11-12-34-31-30(25)35-19-29(42)38-31/h5-12,17-19H,13-16,20H2,1-4H3,(H,34,38,42)(H2,36,37,43).

What are the key properties of 1-[3-tert-butyl-1-[4-(morpholin-4-ylmethyl)phenyl]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-[4-(morpholin-4-ylmethyl)phenyl]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 640.77 g/mol, XLogP of 5.79, 8 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-[4-(morpholin-4-ylmethyl)phenyl]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 155586520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).