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

C34H38FN7O3 — CID 170155129

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

5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde (PubChem CID 170155129) has the molecular formula C34H38FN7O3 and a molecular weight of 611.72 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]-3-fluoro-2-hydroxybenzaldehyde.

Molecular Properties

• Compound Name: 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde
• PubChem CID: 170155129
• Molecular Formula: C34H38FN7O3
• Molecular Weight: 611.72 g/mol
• Exact Mass: 611.30
• IUPAC Name: 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde
• SMILES: COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(-c2cc(F)c(O)c(C=O)c2)c(Nc2ccccc2)n1
• InChI: InChI=1S/C34H38FN7O3/c1-40-14-16-42(17-15-40)26-10-12-41(13-11-26)27-8-9-30(31(20-27)45-2)38-34-36-21-28(23-18-24(22-43)32(44)29(35)19-23)33(39-34)37-25-6-4-3-5-7-25/h3-9,18-22,26,44H,10-17H2,1-2H3,(H2,36,37,38,39)
• InChIKey: UAOCYWSHNAPUKA-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 106.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.72
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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]-3-fluoro-2-hydroxybenzaldehyde?

The IUPAC name of 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde (CID 170155129) is 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde.

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]-3-fluoro-2-hydroxybenzaldehyde?

The canonical SMILES for 5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(-c2cc(F)c(O)c(C=O)c2)c(Nc2ccccc2)n1.

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

The InChIKey is UAOCYWSHNAPUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38FN7O3/c1-40-14-16-42(17-15-40)26-10-12-41(13-11-26)27-8-9-30(31(20-27)45-2)38-34-36-21-28(23-18-24(22-43)32(44)29(35)19-23)33(39-34)37-25-6-4-3-5-7-25/h3-9,18-22,26,44H,10-17H2,1-2H3,(H2,36,37,38,39).

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]-3-fluoro-2-hydroxybenzaldehyde?

5-[4-anilino-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-5-yl]-3-fluoro-2-hydroxybenzaldehyde has a molecular weight of 611.72 g/mol, XLogP of 5.51, 9 rotatable bonds, 3 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]-3-fluoro-2-hydroxybenzaldehyde is sourced from PubChem (CID 170155129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).