4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

C28H24FN5 — CID 24910833

About 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline

4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (PubChem CID 24910833) has the molecular formula C28H24FN5 and a molecular weight of 449.53 g/mol. Its IUPAC name is 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• PubChem CID: 24910833
• Molecular Formula: C28H24FN5
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.20
• IUPAC Name: 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc3c(n2)CCN(Cc2c(-c4ccc(F)cc4)[nH]c4ccccc24)C3)cc1
• InChI: InChI=1S/C28H24FN5/c29-21-9-5-18(6-10-21)27-24(23-3-1-2-4-26(23)32-27)17-34-14-13-25-20(16-34)15-31-28(33-25)19-7-11-22(30)12-8-19/h1-12,15,32H,13-14,16-17,30H2
• InChIKey: CWKZRHOBPGIJKV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 70.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The IUPAC name of 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline (CID 24910833) is 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline.

What is the SMILES notation for 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The canonical SMILES for 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is Nc1ccc(-c2ncc3c(n2)CCN(Cc2c(-c4ccc(F)cc4)[nH]c4ccccc24)C3)cc1.

What is the InChIKey of 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

The InChIKey is CWKZRHOBPGIJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN5/c29-21-9-5-18(6-10-21)27-24(23-3-1-2-4-26(23)32-27)17-34-14-13-25-20(16-34)15-31-28(33-25)19-7-11-22(30)12-8-19/h1-12,15,32H,13-14,16-17,30H2.

What are the key properties of 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline?

4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline has a molecular weight of 449.53 g/mol, XLogP of 5.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[2-(4-fluorophenyl)-1H-indol-3-yl]methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]aniline is sourced from PubChem (CID 24910833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).