5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

C31H40F2N6O4 — CID 129181117

About 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 129181117) has the molecular formula C31H40F2N6O4 and a molecular weight of 598.70 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 129181117
• Molecular Formula: C31H40F2N6O4
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.31
• IUPAC Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: CCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H40F2N6O4/c1-5-42-26-16-21(6-7-25(26)39-10-8-22(9-11-39)38-14-12-37(2)13-15-38)36-31-34-18-23(19-35-31)43-20-24-29(32)27(40-3)17-28(41-4)30(24)33/h6-7,16-19,22H,5,8-15,20H2,1-4H3,(H,34,35,36)
• InChIKey: MMUPSFVFBRAVOH-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 84.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 129181117) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is CCOc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCC(N2CCN(C)CC2)CC1.

What is the InChIKey of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

The InChIKey is MMUPSFVFBRAVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O4/c1-5-42-26-16-21(6-7-25(26)39-10-8-22(9-11-39)38-14-12-37(2)13-15-38)36-31-34-18-23(19-35-31)43-20-24-29(32)27(40-3)17-28(41-4)30(24)33/h6-7,16-19,22H,5,8-15,20H2,1-4H3,(H,34,35,36).

What are the key properties of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine?

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 598.70 g/mol, XLogP of 4.71, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-ethoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129181117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).