5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

C31H40F2N6O3 — CID 86719239

About 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine

5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 86719239) has the molecular formula C31H40F2N6O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 86719239
• Molecular Formula: C31H40F2N6O3
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.31
• IUPAC Name: 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C2CCN(C)CC2)CC1
• InChI: InChI=1S/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36)
• InChIKey: JPXVQPFDXRYITI-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.70
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
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 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine?

The IUPAC name of 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine (CID 86719239) is 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(Nc2ncc(CCc3c(F)c(OC)cc(OC)c3F)cn2)ccc1N1CCN(C2CCN(C)CC2)CC1.

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

The InChIKey is JPXVQPFDXRYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F2N6O3/c1-37-11-9-23(10-12-37)38-13-15-39(16-14-38)25-8-6-22(17-26(25)40-2)36-31-34-19-21(20-35-31)5-7-24-29(32)27(41-3)18-28(42-4)30(24)33/h6,8,17-20,23H,5,7,9-16H2,1-4H3,(H,34,35,36).

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

5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 582.70 g/mol, XLogP of 4.53, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2,6-difluoro-3,5-dimethoxyphenyl)ethyl]-N-[3-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 86719239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).