1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

C28H29N7O3S — CID 155586283

About 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea

1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (PubChem CID 155586283) has the molecular formula C28H29N7O3S and a molecular weight of 543.65 g/mol. Its IUPAC name is 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• PubChem CID: 155586283
• Molecular Formula: C28H29N7O3S
• Molecular Weight: 543.65 g/mol
• Exact Mass: 543.21
• IUPAC Name: 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea
• SMILES: CSc1cc(NC(=O)NC(/C=C(\N)C(C)(C)C)=N/c2ccccc2)ccc1Oc1ccnc2[nH]c(=O)cnc12
• InChI: InChI=1S/C28H29N7O3S/c1-28(2,3)22(29)15-23(32-17-8-6-5-7-9-17)34-27(37)33-18-10-11-19(21(14-18)39-4)38-20-12-13-30-26-25(20)31-16-24(36)35-26/h5-16H,29H2,1-4H3,(H,30,35,36)(H2,32,33,34,37)/b22-15-
• InChIKey: XPYRUGNVEKSOFJ-JCMHNJIXSA-N
• XLogP: 5.57
• TPSA: 147.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.65
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The IUPAC name of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea (CID 155586283) is 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea.

What is the SMILES notation for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The canonical SMILES for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is CSc1cc(NC(=O)NC(/C=C(\N)C(C)(C)C)=N/c2ccccc2)ccc1Oc1ccnc2[nH]c(=O)cnc12.

What is the InChIKey of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

The InChIKey is XPYRUGNVEKSOFJ-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H29N7O3S/c1-28(2,3)22(29)15-23(32-17-8-6-5-7-9-17)34-27(37)33-18-10-11-19(21(14-18)39-4)38-20-12-13-30-26-25(20)31-16-24(36)35-26/h5-16H,29H2,1-4H3,(H,30,35,36)(H2,32,33,34,37)/b22-15-.

What are the key properties of 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea?

1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea has a molecular weight of 543.65 g/mol, XLogP of 5.57, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[C-[(Z)-2-amino-3,3-dimethylbut-1-enyl]-N-phenylcarbonimidoyl]-3-[3-methylsulfanyl-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]urea is sourced from PubChem (CID 155586283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).