butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

C28H42FN7O5 — CID 69207171

About butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine

butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 69207171) has the molecular formula C28H42FN7O5 and a molecular weight of 575.69 g/mol. Its IUPAC name is butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 69207171
• Molecular Formula: C28H42FN7O5
• Molecular Weight: 575.69 g/mol
• Exact Mass: 575.32
• IUPAC Name: butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.O=C(O)CCC(=O)O
• InChI: InChI=1S/C24H36FN7O.C4H6O4/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18;5-3(6)1-2-4(7)8/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H2,(H,5,6)(H,7,8)
• InChIKey: HFMYPIGJSNIOKJ-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 161.83 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.69
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine (CID 69207171) is butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is CCN1CCCC1CNc1nc(Nc2ccc(OC)c(F)c2)nc(NC2CCCCCC2)n1.O=C(O)CCC(=O)O.

What is the InChIKey of butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is HFMYPIGJSNIOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36FN7O.C4H6O4/c1-3-32-14-8-11-19(32)16-26-22-29-23(27-17-9-6-4-5-7-10-17)31-24(30-22)28-18-12-13-21(33-2)20(25)15-18;5-3(6)1-2-4(7)8/h12-13,15,17,19H,3-11,14,16H2,1-2H3,(H3,26,27,28,29,30,31);1-2H2,(H,5,6)(H,7,8).

What are the key properties of butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine?

butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 575.69 g/mol, XLogP of 4.73, 12 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butanedioic acid;2-N-cycloheptyl-6-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-N-(3-fluoro-4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 69207171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).