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

C33H48N8O2 — CID 170360657

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

3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine (PubChem CID 170360657) has the molecular formula C33H48N8O2 and a molecular weight of 588.80 g/mol. Its IUPAC name is 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine.

Molecular Properties

• Compound Name: 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine
• PubChem CID: 170360657
• Molecular Formula: C33H48N8O2
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.39
• IUPAC Name: 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine
• SMILES: CCc1nc2c(NC)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)c2nc1NCC1CCOCC1
• InChI: InChI=1S/C33H48N8O2/c1-5-27-32(35-21-23-10-18-43-19-11-23)38-30-26(22-36-33(34-2)31(30)37-27)24-6-7-28(29(20-24)42-4)41-12-8-25(9-13-41)40-16-14-39(3)15-17-40/h6-7,20,22-23,25H,5,8-19,21H2,1-4H3,(H,34,36)(H,35,38)
• InChIKey: FMFXJIKZDMGUJM-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 90.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine (CID 170360657) is 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine.

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

The canonical SMILES for 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine is CCc1nc2c(NC)ncc(-c3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)c2nc1NCC1CCOCC1.

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

The InChIKey is FMFXJIKZDMGUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N8O2/c1-5-27-32(35-21-23-10-18-43-19-11-23)38-30-26(22-36-33(34-2)31(30)37-27)24-6-7-28(29(20-24)42-4)41-12-8-25(9-13-41)40-16-14-39(3)15-17-40/h6-7,20,22-23,25H,5,8-19,21H2,1-4H3,(H,34,36)(H,35,38).

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

3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine has a molecular weight of 588.80 g/mol, XLogP of 4.36, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-8-[3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-N-methyl-2-N-(oxan-4-ylmethyl)pyrido[3,4-b]pyrazine-2,5-diamine is sourced from PubChem (CID 170360657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).