2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one

C35H34FN7O3 — CID 123392510

About 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one

2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one (PubChem CID 123392510) has the molecular formula C35H34FN7O3 and a molecular weight of 619.70 g/mol. Its IUPAC name is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one.

Molecular Properties

• Compound Name: 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one
• PubChem CID: 123392510
• Molecular Formula: C35H34FN7O3
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.27
• IUPAC Name: 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one
• SMILES: CCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ccn6c(cc7ccccc76)c5=O)c4CO)cn(C)c3=O)nc2)CC1
• InChI: InChI=1S/C35H34FN7O3/c1-3-40-10-12-41(13-11-40)26-8-9-33(37-20-26)38-29-16-24(21-39(2)34(29)45)27-18-25(36)19-31(28(27)22-44)43-15-14-42-30-7-5-4-6-23(30)17-32(42)35(43)46/h4-9,14-21,44H,3,10-13,22H2,1-2H3,(H,37,38)
• InChIKey: PYYACIUVGDVADP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 100.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one?

The IUPAC name of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one (CID 123392510) is 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one.

What is the SMILES notation for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one?

The canonical SMILES for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one is CCN1CCN(c2ccc(Nc3cc(-c4cc(F)cc(-n5ccn6c(cc7ccccc76)c5=O)c4CO)cn(C)c3=O)nc2)CC1.

What is the InChIKey of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one?

The InChIKey is PYYACIUVGDVADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN7O3/c1-3-40-10-12-41(13-11-40)26-8-9-33(37-20-26)38-29-16-24(21-39(2)34(29)45)27-18-25(36)19-31(28(27)22-44)43-15-14-42-30-7-5-4-6-23(30)17-32(42)35(43)46/h4-9,14-21,44H,3,10-13,22H2,1-2H3,(H,37,38).

What are the key properties of 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one?

2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one has a molecular weight of 619.70 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]-5-fluoro-2-(hydroxymethyl)phenyl]pyrazino[1,2-a]indol-1-one is sourced from PubChem (CID 123392510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).