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

C28H35FN8 — CID 58300132

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

8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58300132) has the molecular formula C28H35FN8 and a molecular weight of 502.64 g/mol. Its IUPAC name is 8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• PubChem CID: 58300132
• Molecular Formula: C28H35FN8
• Molecular Weight: 502.64 g/mol
• Exact Mass: 502.30
• IUPAC Name: 8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
• SMILES: CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
• InChI: InChI=1S/C28H35FN8/c1-3-35(4-2)19-12-15-36(16-13-19)21-9-10-24(31-17-21)33-28-32-18-23-22-11-14-30-26(29)25(22)37(27(23)34-28)20-7-5-6-8-20/h9-11,14,17-20H,3-8,12-13,15-16H2,1-2H3,(H,31,32,33,34)
• InChIKey: JREXGUBNWLVHQJ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.64
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
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-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58300132) is 8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.

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

The InChIKey is JREXGUBNWLVHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8/c1-3-35(4-2)19-12-15-36(16-13-19)21-9-10-24(31-17-21)33-28-32-18-23-22-11-14-30-26(29)25(22)37(27(23)34-28)20-7-5-6-8-20/h9-11,14,17-20H,3-8,12-13,15-16H2,1-2H3,(H,31,32,33,34).

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

8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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 502.64 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-cyclopentyl-N-[5-[4-(diethylamino)piperidin-1-yl]-2-pyridinyl]-10-fluoro-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 58300132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).