5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde

C38H46FN7O3 — CID 172541858

About 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde

5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde (PubChem CID 172541858) has the molecular formula C38H46FN7O3 and a molecular weight of 667.83 g/mol. Its IUPAC name is 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde.

Molecular Properties

• Compound Name: 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde
• PubChem CID: 172541858
• Molecular Formula: C38H46FN7O3
• Molecular Weight: 667.83 g/mol
• Exact Mass: 667.36
• IUPAC Name: 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde
• SMILES: CCCCOc1c(F)cc(-c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc2Nc2ccccc2)cc1C=O
• InChI: InChI=1S/C38H46FN7O3/c1-4-5-21-49-36-28(26-47)22-27(23-33(36)39)32-25-40-38(43-37(32)41-29-9-7-6-8-10-29)42-34-12-11-31(24-35(34)48-3)45-15-13-30(14-16-45)46-19-17-44(2)18-20-46/h6-12,22-26,30H,4-5,13-21H2,1-3H3,(H2,40,41,42,43)
• InChIKey: OFPIWDIWWUFOMJ-UHFFFAOYSA-N
• XLogP: 6.99
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.83
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde?

The IUPAC name of 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde (CID 172541858) is 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde.

What is the SMILES notation for 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde?

The canonical SMILES for 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde is CCCCOc1c(F)cc(-c2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc2Nc2ccccc2)cc1C=O.

What is the InChIKey of 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde?

The InChIKey is OFPIWDIWWUFOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46FN7O3/c1-4-5-21-49-36-28(26-47)22-27(23-33(36)39)32-25-40-38(43-37(32)41-29-9-7-6-8-10-29)42-34-12-11-31(24-35(34)48-3)45-15-13-30(14-16-45)46-19-17-44(2)18-20-46/h6-12,22-26,30H,4-5,13-21H2,1-3H3,(H2,40,41,42,43).

What are the key properties of 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde?

5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde has a molecular weight of 667.83 g/mol, XLogP of 6.99, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-2-butoxy-3-fluorobenzaldehyde is sourced from PubChem (CID 172541858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).