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

C27H34F2N8O3 — CID 90166111

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

N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine (PubChem CID 90166111) has the molecular formula C27H34F2N8O3 and a molecular weight of 556.62 g/mol. Its IUPAC name is N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine.

Molecular Properties

• Compound Name: N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine
• PubChem CID: 90166111
• Molecular Formula: C27H34F2N8O3
• Molecular Weight: 556.62 g/mol
• Exact Mass: 556.27
• IUPAC Name: N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine
• SMILES: COc1cc(OC)c(F)c(COc2cnc(Nc3cnc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F
• InChI: InChI=1S/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34)
• InChIKey: MIOPZVIHARQDEU-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 101.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.62
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine (CID 90166111) is N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine.

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

The canonical SMILES for N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine is COc1cc(OC)c(F)c(COc2cnc(Nc3cnc(N4CCC(N5CCN(C)CC5)CC4)nc3)nc2)c1F.

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

The InChIKey is MIOPZVIHARQDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F2N8O3/c1-35-8-10-36(11-9-35)19-4-6-37(7-5-19)27-32-13-18(14-33-27)34-26-30-15-20(16-31-26)40-17-21-24(28)22(38-2)12-23(39-3)25(21)29/h12-16,19H,4-11,17H2,1-3H3,(H,30,31,34).

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

N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine has a molecular weight of 556.62 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]-2-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrimidin-5-amine is sourced from PubChem (CID 90166111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).