4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

C24H34FN7O — CID 91404264

About 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine

4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 91404264) has the molecular formula C24H34FN7O and a molecular weight of 455.58 g/mol. Its IUPAC name is 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 91404264
• Molecular Formula: C24H34FN7O
• Molecular Weight: 455.58 g/mol
• Exact Mass: 455.28
• IUPAC Name: 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: CCC(C1CCCN1)N(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CC3CCC2C3)n1
• InChI: InChI=1S/C24H34FN7O/c1-3-20(18-5-4-10-27-18)32(16-8-9-21(33-2)17(25)13-16)24-30-22(26)29-23(31-24)28-19-12-14-6-7-15(19)11-14/h8-9,13-15,18-20,27H,3-7,10-12H2,1-2H3,(H3,26,28,29,30,31)
• InChIKey: QRJKURUQKXCDDD-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine (CID 91404264) is 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is CCC(C1CCCN1)N(c1ccc(OC)c(F)c1)c1nc(N)nc(NC2CC3CCC2C3)n1.

What is the InChIKey of 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is QRJKURUQKXCDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34FN7O/c1-3-20(18-5-4-10-27-18)32(16-8-9-21(33-2)17(25)13-16)24-30-22(26)29-23(31-24)28-19-12-14-6-7-15(19)11-14/h8-9,13-15,18-20,27H,3-7,10-12H2,1-2H3,(H3,26,28,29,30,31).

What are the key properties of 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine?

4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 455.58 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(2-bicyclo[2.2.1]heptanyl)-2-N-(3-fluoro-4-methoxyphenyl)-2-N-(1-pyrrolidin-2-ylpropyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 91404264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).