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

C30H38F2N6O3 — CID 71736428

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 71736428) has the molecular formula C30H38F2N6O3 and a molecular weight of 568.67 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-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-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 71736428
• Molecular Formula: C30H38F2N6O3
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.30
• IUPAC Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)nc2)c1F
• InChI: InChI=1S/C30H38F2N6O3/c1-20-15-21(5-6-25(20)38-9-7-22(8-10-38)37-13-11-36(2)12-14-37)35-30-33-17-23(18-34-30)41-19-24-28(31)26(39-3)16-27(40-4)29(24)32/h5-6,15-18,22H,7-14,19H2,1-4H3,(H,33,34,35)
• InChIKey: CHPINAZPEONSQU-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 75.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.62
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-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-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-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 71736428) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-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-methyl-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-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C)c3)nc2)c1F.

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

The InChIKey is CHPINAZPEONSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F2N6O3/c1-20-15-21(5-6-25(20)38-9-7-22(8-10-38)37-13-11-36(2)12-14-37)35-30-33-17-23(18-34-30)41-19-24-28(31)26(39-3)16-27(40-4)29(24)32/h5-6,15-18,22H,7-14,19H2,1-4H3,(H,33,34,35).

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 568.67 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 71736428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).