(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

C26H29ClF2N6O3 — CID 69062605

About (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid

(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 69062605) has the molecular formula C26H29ClF2N6O3 and a molecular weight of 547.01 g/mol. Its IUPAC name is (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 69062605
• Molecular Formula: C26H29ClF2N6O3
• Molecular Weight: 547.01 g/mol
• Exact Mass: 546.20
• IUPAC Name: (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: CN1CCN(CCCOc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4F)C(=O)O)n3)cc2F)CC1
• InChI: InChI=1S/C26H29ClF2N6O3/c1-33-10-12-34(13-11-33)9-2-14-38-23-6-4-20(16-22(23)29)31-25-30-8-7-24(32-25)35(26(36)37)17-18-15-19(27)3-5-21(18)28/h3-8,15-16H,2,9-14,17H2,1H3,(H,36,37)(H,30,31,32)
• InChIKey: QIRNTQASISILLQ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.01
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 69062605) is (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is CN1CCN(CCCOc2ccc(Nc3nccc(N(Cc4cc(Cl)ccc4F)C(=O)O)n3)cc2F)CC1.

What is the InChIKey of (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is QIRNTQASISILLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClF2N6O3/c1-33-10-12-34(13-11-33)9-2-14-38-23-6-4-20(16-22(23)29)31-25-30-8-7-24(32-25)35(26(36)37)17-18-15-19(27)3-5-21(18)28/h3-8,15-16H,2,9-14,17H2,1H3,(H,36,37)(H,30,31,32).

What are the key properties of (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid?

(5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 547.01 g/mol, XLogP of 4.85, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-fluorophenyl)methyl-[2-[3-fluoro-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 69062605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).