4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

C28H33N9O — CID 11691992

About 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide

4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (PubChem CID 11691992) has the molecular formula C28H33N9O and a molecular weight of 511.63 g/mol. Its IUPAC name is 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• PubChem CID: 11691992
• Molecular Formula: C28H33N9O
• Molecular Weight: 511.63 g/mol
• Exact Mass: 511.28
• IUPAC Name: 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide
• SMILES: CN1CCN(CCCNC(=O)c2ccc(Nc3ncc4nnn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1
• InChI: InChI=1S/C28H33N9O/c1-35-14-16-36(17-15-35)13-3-12-29-27(38)21-6-9-23(10-7-21)31-28-30-19-25-26(32-28)37(34-33-25)24-11-8-20-4-2-5-22(20)18-24/h6-11,18-19H,2-5,12-17H2,1H3,(H,29,38)(H,30,31,32)
• InChIKey: NZGVZCCOCXVLKX-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.63
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The IUPAC name of 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide (CID 11691992) is 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide.

What is the SMILES notation for 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The canonical SMILES for 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is CN1CCN(CCCNC(=O)c2ccc(Nc3ncc4nnn(-c5ccc6c(c5)CCC6)c4n3)cc2)CC1.

What is the InChIKey of 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

The InChIKey is NZGVZCCOCXVLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N9O/c1-35-14-16-36(17-15-35)13-3-12-29-27(38)21-6-9-23(10-7-21)31-28-30-19-25-26(32-28)37(34-33-25)24-11-8-20-4-2-5-22(20)18-24/h6-11,18-19H,2-5,12-17H2,1H3,(H,29,38)(H,30,31,32).

What are the key properties of 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide?

4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide has a molecular weight of 511.63 g/mol, XLogP of 2.81, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-(2,3-dihydro-1H-inden-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]-N-[3-(4-methylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 11691992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).