1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

C31H35N7O2 — CID 58396305

About 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea

1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (PubChem CID 58396305) has the molecular formula C31H35N7O2 and a molecular weight of 537.67 g/mol. Its IUPAC name is 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• PubChem CID: 58396305
• Molecular Formula: C31H35N7O2
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.29
• IUPAC Name: 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
• SMILES: CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(Cc3ccc(N4CCN(C)CC4)cc3)n2)c(C)c1
• InChI: InChI=1S/C31H35N7O2/c1-4-32-31(39)35-24-9-12-28(22(2)20-24)40-30-26(6-5-14-34-30)27-13-15-33-29(36-27)21-23-7-10-25(11-8-23)38-18-16-37(3)17-19-38/h5-15,20H,4,16-19,21H2,1-3H3,(H2,32,35,39)
• InChIKey: MRAZYFAQYWFYQG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The IUPAC name of 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea (CID 58396305) is 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea.

What is the SMILES notation for 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The canonical SMILES for 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is CCNC(=O)Nc1ccc(Oc2ncccc2-c2ccnc(Cc3ccc(N4CCN(C)CC4)cc3)n2)c(C)c1.

What is the InChIKey of 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

The InChIKey is MRAZYFAQYWFYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O2/c1-4-32-31(39)35-24-9-12-28(22(2)20-24)40-30-26(6-5-14-34-30)27-13-15-33-29(36-27)21-23-7-10-25(11-8-23)38-18-16-37(3)17-19-38/h5-15,20H,4,16-19,21H2,1-3H3,(H2,32,35,39).

What are the key properties of 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea?

1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea has a molecular weight of 537.67 g/mol, XLogP of 5.12, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-methyl-4-[[3-[2-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea is sourced from PubChem (CID 58396305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).