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

C32H43F3N8O2 — CID 169303927

About 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 169303927) has the molecular formula C32H43F3N8O2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 169303927
• Molecular Formula: C32H43F3N8O2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.35
• IUPAC Name: 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c3)c2nc1NC1CCOCC1
• InChI: InChI=1S/C32H43F3N8O2/c1-3-25-31(38-22-8-16-44-17-9-22)40-28-24(19-37-30(36)29(28)39-25)21-4-5-26(27(18-21)45-20-32(33,34)35)43-10-6-23(7-11-43)42-14-12-41(2)13-15-42/h4-5,18-19,22-23H,3,6-17,20H2,1-2H3,(H2,36,37)(H,38,40)
• InChIKey: MQZRIIVAZWIRBZ-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 104.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 169303927) is 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)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(OCC(F)(F)F)c3)c2nc1NC1CCOCC1.

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

The InChIKey is MQZRIIVAZWIRBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43F3N8O2/c1-3-25-31(38-22-8-16-44-17-9-22)40-28-24(19-37-30(36)29(28)39-25)21-4-5-26(27(18-21)45-20-32(33,34)35)43-10-6-23(7-11-43)42-14-12-41(2)13-15-42/h4-5,18-19,22-23H,3,6-17,20H2,1-2H3,(H2,36,37)(H,38,40).

What are the key properties of 3-ethyl-8-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-3-(2,2,2-trifluoroethoxy)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-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 628.74 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 10 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-(2,2,2-trifluoroethoxy)phenyl]-2-N-(oxan-4-yl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 169303927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).