3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one

C34H47FN6O2 — CID 126487234

About 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one

3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one (PubChem CID 126487234) has the molecular formula C34H47FN6O2 and a molecular weight of 590.79 g/mol. Its IUPAC name is 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one
• PubChem CID: 126487234
• Molecular Formula: C34H47FN6O2
• Molecular Weight: 590.79 g/mol
• Exact Mass: 590.37
• IUPAC Name: 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one
• SMILES: CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(CNCc2c(C(C)C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1
• InChI: InChI=1S/C34H47FN6O2/c1-6-41(28-9-15-43-16-10-28)30-18-26(25-7-8-31(38-20-25)40-13-11-36-12-14-40)17-27(23(30)4)19-37-21-29-32(22(2)3)33(35)24(5)39-34(29)42/h7-8,17-18,20,22,28,36-37H,6,9-16,19,21H2,1-5H3,(H,39,42)
• InChIKey: RQVRWGMHIMSGNZ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.79
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one?

The IUPAC name of 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one (CID 126487234) is 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one.

What is the SMILES notation for 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one?

The canonical SMILES for 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(N3CCNCC3)nc2)cc(CNCc2c(C(C)C)c(F)c(C)[nH]c2=O)c1C)C1CCOCC1.

What is the InChIKey of 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one?

The InChIKey is RQVRWGMHIMSGNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN6O2/c1-6-41(28-9-15-43-16-10-28)30-18-26(25-7-8-31(38-20-25)40-13-11-36-12-14-40)17-27(23(30)4)19-37-21-29-32(22(2)3)33(35)24(5)39-34(29)42/h7-8,17-18,20,22,28,36-37H,6,9-16,19,21H2,1-5H3,(H,39,42).

What are the key properties of 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one?

3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one has a molecular weight of 590.79 g/mol, XLogP of 5.02, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[3-[ethyl(oxan-4-yl)amino]-2-methyl-5-(6-piperazin-1-yl-3-pyridinyl)phenyl]methylamino]methyl]-5-fluoro-6-methyl-4-propan-2-yl-1H-pyridin-2-one is sourced from PubChem (CID 126487234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).