8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C24H27FN8 — CID 58299808

About 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299808) has the molecular formula C24H27FN8 and a molecular weight of 446.53 g/mol. Its IUPAC name is 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

• Compound Name: 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 58299808
• Molecular Formula: C24H27FN8
• Molecular Weight: 446.53 g/mol
• Exact Mass: 446.23
• IUPAC Name: 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: C[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1
• InChI: InChI=1S/C24H27FN8/c1-15-14-32(11-10-26-15)17-6-7-20(28-12-17)30-24-29-13-19-18-8-9-27-22(25)21(18)33(23(19)31-24)16-4-2-3-5-16/h6-9,12-13,15-16,26H,2-5,10-11,14H2,1H3,(H,28,29,30,31)/t15-/m0/s1
• InChIKey: WJACAVVBTBQPNZ-HNNXBMFYSA-N
• XLogP: 4.17
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.53
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The IUPAC name of 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299808) is 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

What is the SMILES notation for 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The canonical SMILES for 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is C[C@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CCN1.

What is the InChIKey of 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

The InChIKey is WJACAVVBTBQPNZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27FN8/c1-15-14-32(11-10-26-15)17-6-7-20(28-12-17)30-24-29-13-19-18-8-9-27-22(25)21(18)33(23(19)31-24)16-4-2-3-5-16/h6-9,12-13,15-16,26H,2-5,10-11,14H2,1H3,(H,28,29,30,31)/t15-/m0/s1.

What are the key properties of 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?

8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine has a molecular weight of 446.53 g/mol, XLogP of 4.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-10-fluoro-N-[5-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is sourced from PubChem (CID 58299808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).