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

C29H37F2N7O4 — CID 90166045

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine (PubChem CID 90166045) has the molecular formula C29H37F2N7O4 and a molecular weight of 585.66 g/mol. Its IUPAC name is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine
• PubChem CID: 90166045
• Molecular Formula: C29H37F2N7O4
• Molecular Weight: 585.66 g/mol
• Exact Mass: 585.29
• IUPAC Name: 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)cnc1N1CCC(N2CCN(C)CC2)CC1
• InChI: InChI=1S/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35)
• InChIKey: DUWMMEBOVLTYRR-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 97.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.66
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine (CID 90166045) is 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine.

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

The canonical SMILES for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine is COc1cc(Nc2ncc(OCc3c(F)c(OC)cc(OC)c3F)cn2)cnc1N1CCC(N2CCN(C)CC2)CC1.

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

The InChIKey is DUWMMEBOVLTYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37F2N7O4/c1-36-9-11-37(12-10-36)20-5-7-38(8-6-20)28-25(41-4)13-19(15-32-28)35-29-33-16-21(17-34-29)42-18-22-26(30)23(39-2)14-24(40-3)27(22)31/h13-17,20H,5-12,18H2,1-4H3,(H,33,34,35).

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

5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine has a molecular weight of 585.66 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]-N-[5-methoxy-6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 90166045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).