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

C31H41F3N8O — CID 169303924

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

3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303924) has the molecular formula C31H41F3N8O and a molecular weight of 598.72 g/mol. Its IUPAC name is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 169303924
• Molecular Formula: C31H41F3N8O
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.34
• IUPAC Name: 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• SMILES: CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C(F)(F)F)c3)c2nc1NC1CCOCC1
• InChI: InChI=1S/C31H41F3N8O/c1-3-25-30(37-21-8-16-43-17-9-21)39-27-23(19-36-29(35)28(27)38-25)20-4-5-26(24(18-20)31(32,33)34)42-10-6-22(7-11-42)41-14-12-40(2)13-15-41/h4-5,18-19,21-22H,3,6-17H2,1-2H3,(H2,35,36)(H,37,39)
• InChIKey: DAFVAKKWWBPMGU-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 95.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303924) is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine.

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

The canonical SMILES for 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(N)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(C(F)(F)F)c3)c2nc1NC1CCOCC1.

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

The InChIKey is DAFVAKKWWBPMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3N8O/c1-3-25-30(37-21-8-16-43-17-9-21)39-27-23(19-36-29(35)28(27)38-25)20-4-5-26(24(18-20)31(32,33)34)42-10-6-22(7-11-42)41-14-12-40(2)13-15-41/h4-5,18-19,21-22H,3,6-17H2,1-2H3,(H2,35,36)(H,37,39).

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

3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 598.72 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(trifluoromethyl)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).