3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

C30H41FN8O — CID 169303720

About 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine

3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303720) has the molecular formula C30H41FN8O and a molecular weight of 548.71 g/mol. Its IUPAC name is 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 169303720
• Molecular Formula: C30H41FN8O
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.34
• IUPAC Name: 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• SMILES: CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3F)c2nc1NC1CCOCC1
• InChI: InChI=1S/C30H41FN8O/c1-3-26-30(34-20-8-16-40-17-9-20)36-27-24(19-33-29(32)28(27)35-26)23-5-4-22(18-25(23)31)38-10-6-21(7-11-38)39-14-12-37(2)13-15-39/h4-5,18-21H,3,6-17H2,1-2H3,(H2,32,33)(H,34,36)
• InChIKey: SJKPEDBMGZFARL-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The IUPAC name of 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303720) is 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

What is the SMILES notation for 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The canonical SMILES for 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3F)c2nc1NC1CCOCC1.

What is the InChIKey of 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

The InChIKey is SJKPEDBMGZFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41FN8O/c1-3-26-30(34-20-8-16-40-17-9-20)36-27-24(19-33-29(32)28(27)35-26)23-5-4-22(18-25(23)31)38-10-6-21(7-11-38)39-14-12-37(2)13-15-39/h4-5,18-21H,3,6-17H2,1-2H3,(H2,32,33)(H,34,36).

What are the key properties of 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine?

3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 548.71 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-[2-fluoro-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).