3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

C27H33FN6O4 — CID 118687836

About 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide

3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (PubChem CID 118687836) has the molecular formula C27H33FN6O4 and a molecular weight of 524.60 g/mol. Its IUPAC name is 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
• PubChem CID: 118687836
• Molecular Formula: C27H33FN6O4
• Molecular Weight: 524.60 g/mol
• Exact Mass: 524.25
• IUPAC Name: 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide
• SMILES: CNC(=O)c1cc(COc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)nc2)c(F)c(OC)c1
• InChI: InChI=1S/C27H33FN6O4/c1-16-13-34(14-17(2)32-16)22-7-6-20(10-23(22)36-4)33-27-30-11-21(12-31-27)38-15-19-8-18(26(35)29-3)9-24(37-5)25(19)28/h6-12,16-17,32H,13-15H2,1-5H3,(H,29,35)(H,30,31,33)/t16-,17+
• InChIKey: HCISKKXNOWRMDV-CALCHBBNSA-N
• XLogP: 3.50
• TPSA: 109.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The IUPAC name of 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide (CID 118687836) is 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide.

What is the SMILES notation for 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The canonical SMILES for 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is CNC(=O)c1cc(COc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)nc2)c(F)c(OC)c1.

What is the InChIKey of 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

The InChIKey is HCISKKXNOWRMDV-CALCHBBNSA-N. The full InChI is InChI=1S/C27H33FN6O4/c1-16-13-34(14-17(2)32-16)22-7-6-20(10-23(22)36-4)33-27-30-11-21(12-31-27)38-15-19-8-18(26(35)29-3)9-24(37-5)25(19)28/h6-12,16-17,32H,13-15H2,1-5H3,(H,29,35)(H,30,31,33)/t16-,17+.

What are the key properties of 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide?

3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide has a molecular weight of 524.60 g/mol, XLogP of 3.50, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-methoxyanilino]pyrimidin-5-yl]oxymethyl]-4-fluoro-5-methoxy-N-methylbenzamide is sourced from PubChem (CID 118687836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).