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

C29H35F3N6O3 — CID 129180276

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (PubChem CID 129180276) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-fluoro-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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine
• PubChem CID: 129180276
• Molecular Formula: C29H35F3N6O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.27
• IUPAC Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-fluoro-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(F)c3)nc2)c1F
• InChI: InChI=1S/C29H35F3N6O3/c1-36-10-12-37(13-11-36)20-6-8-38(9-7-20)24-5-4-19(14-23(24)30)35-29-33-16-21(17-34-29)41-18-22-27(31)25(39-2)15-26(40-3)28(22)32/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,33,34,35)
• InChIKey: UEJDKYLMUXYNLX-UHFFFAOYSA-N
• XLogP: 4.45
• 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	572.63
LogP ≤ 5	4.45
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-fluoro-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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine (CID 129180276) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-fluoro-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-fluoro-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-fluoro-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(F)c3)nc2)c1F.

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

The InChIKey is UEJDKYLMUXYNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-36-10-12-37(13-11-36)20-6-8-38(9-7-20)24-5-4-19(14-23(24)30)35-29-33-16-21(17-34-29)41-18-22-27(31)25(39-2)15-26(40-3)28(22)32/h4-5,14-17,20H,6-13,18H2,1-3H3,(H,33,34,35).

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[3-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine has a molecular weight of 572.63 g/mol, XLogP of 4.45, 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-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 129180276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).