8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline

C29H33FN6O3 — CID 164539744

About 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline

8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline (PubChem CID 164539744) has the molecular formula C29H33FN6O3 and a molecular weight of 532.62 g/mol. Its IUPAC name is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline.

Molecular Properties

• Compound Name: 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline
• PubChem CID: 164539744
• Molecular Formula: C29H33FN6O3
• Molecular Weight: 532.62 g/mol
• Exact Mass: 532.26
• IUPAC Name: 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline
• SMILES: CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Fc1ccc(NCC2COCCO2)cc1
• InChI: InChI=1S/C18H19N5O.C11H14FNO2/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;12-9-1-3-10(4-2-9)13-7-11-8-14-5-6-15-11/h8-9,13H,3-7H2,1-2H3;1-4,11,13H,5-8H2
• InChIKey: GKXFKIAELQTELT-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 116.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.62
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline?

The IUPAC name of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline (CID 164539744) is 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline.

What is the SMILES notation for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline?

The canonical SMILES for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline is CN(c1c(C#N)c(=O)n(C)c2ccc(C#N)nc12)C1CCCCC1.Fc1ccc(NCC2COCCO2)cc1.

What is the InChIKey of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline?

The InChIKey is GKXFKIAELQTELT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O.C11H14FNO2/c1-22(13-6-4-3-5-7-13)17-14(11-20)18(24)23(2)15-9-8-12(10-19)21-16(15)17;12-9-1-3-10(4-2-9)13-7-11-8-14-5-6-15-11/h8-9,13H,3-7H2,1-2H3;1-4,11,13H,5-8H2.

What are the key properties of 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline?

8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline has a molecular weight of 532.62 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[cyclohexyl(methyl)amino]-5-methyl-6-oxo-1,5-naphthyridine-2,7-dicarbonitrile;N-(1,4-dioxan-2-ylmethyl)-4-fluoroaniline is sourced from PubChem (CID 164539744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).