[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate

C33H43FN6O3 — CID 91037579

About [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate

[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate (PubChem CID 91037579) has the molecular formula C33H43FN6O3 and a molecular weight of 590.74 g/mol. Its IUPAC name is [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate.

Molecular Properties

• Compound Name: [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate
• PubChem CID: 91037579
• Molecular Formula: C33H43FN6O3
• Molecular Weight: 590.74 g/mol
• Exact Mass: 590.34
• IUPAC Name: [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate
• SMILES: Cc1cccc(C)c1N(C(=O)Oc1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1)C1CCCCC1
• InChI: InChI=1S/C33H43FN6O3/c1-24-9-7-10-25(2)31(24)40(27-11-5-4-6-12-27)33(41)43-30-15-16-35-32(37-30)36-26-13-14-29(28(34)23-26)42-22-8-17-39-20-18-38(3)19-21-39/h7,9-10,13-16,23,27H,4-6,8,11-12,17-22H2,1-3H3,(H,35,36,37)
• InChIKey: JNOPXESAVNRISX-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.74
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate?

The IUPAC name of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate (CID 91037579) is [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate.

What is the SMILES notation for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate?

The canonical SMILES for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate is Cc1cccc(C)c1N(C(=O)Oc1ccnc(Nc2ccc(OCCCN3CCN(C)CC3)c(F)c2)n1)C1CCCCC1.

What is the InChIKey of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate?

The InChIKey is JNOPXESAVNRISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43FN6O3/c1-24-9-7-10-25(2)31(24)40(27-11-5-4-6-12-27)33(41)43-30-15-16-35-32(37-30)36-26-13-14-29(28(34)23-26)42-22-8-17-39-20-18-38(3)19-21-39/h7,9-10,13-16,23,27H,4-6,8,11-12,17-22H2,1-3H3,(H,35,36,37).

What are the key properties of [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate?

[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate has a molecular weight of 590.74 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl] N-cyclohexyl-N-(2,6-dimethylphenyl)carbamate is sourced from PubChem (CID 91037579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).