1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol

C31H40F2N6O3 — CID 122605447

About 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol

1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol (PubChem CID 122605447) has the molecular formula C31H40F2N6O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol.

Molecular Properties

• Compound Name: 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol
• PubChem CID: 122605447
• Molecular Formula: C31H40F2N6O3
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol
• SMILES: COc1cc(C)c(F)c(COc2cnc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)c(C)c3)nc2)c1F
• InChI: InChI=1S/C31H40F2N6O3/c1-21-15-23(5-6-26(21)39-9-7-31(40,8-10-39)20-38-13-11-37(3)12-14-38)36-30-34-17-24(18-35-30)42-19-25-28(32)22(2)16-27(41-4)29(25)33/h5-6,15-18,40H,7-14,19-20H2,1-4H3,(H,34,35,36)
• InChIKey: WSVFJKSZSVOMLV-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 86.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
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 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol?

The IUPAC name of 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol (CID 122605447) is 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol.

What is the SMILES notation for 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol?

The canonical SMILES for 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol is COc1cc(C)c(F)c(COc2cnc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)c(C)c3)nc2)c1F.

What is the InChIKey of 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol?

The InChIKey is WSVFJKSZSVOMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O3/c1-21-15-23(5-6-26(21)39-9-7-31(40,8-10-39)20-38-13-11-37(3)12-14-38)36-30-34-17-24(18-35-30)42-19-25-28(32)22(2)16-27(41-4)29(25)33/h5-6,15-18,40H,7-14,19-20H2,1-4H3,(H,34,35,36).

What are the key properties of 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol?

1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol has a molecular weight of 582.70 g/mol, XLogP of 4.28, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-[(2,6-difluoro-3-methoxy-5-methylphenyl)methoxy]pyrimidin-2-yl]amino]-2-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 122605447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).