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

C23H26FN9 — CID 58299661

IUPAC8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CCN1
InChIInChI=1S/C23H26FN9/c1-14-13-32(11-10-25-14)19-7-6-18(30-31-19)28-23-27-12-17-16-8-9-26-21(24)20(16)33(22(17)29-23)15-4-2-3-5-15/h6-9,12,14-15,25H,2-5,10-11,13H2,1H3,(H,27,28,29,30)/t14-/m1/s1
InChIKeyMAVGAHAOCLDZKW-CQSZACIVSA-N
MW447.52 g/mol
LogP3.57
Rot. Bonds4

About 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 58299661) has the molecular formula C23H26FN9 and a molecular weight of 447.52 g/mol. Its IUPAC name is 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound Name8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299661
Molecular FormulaC23H26FN9
Molecular Weight447.52 g/mol
Exact Mass447.23
IUPAC Name8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESC[C@@H]1CN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CCN1
InChIInChI=1S/C23H26FN9/c1-14-13-32(11-10-25-14)19-7-6-18(30-31-19)28-23-27-12-17-16-8-9-26-21(24)20(16)33(22(17)29-23)15-4-2-3-5-15/h6-9,12,14-15,25H,2-5,10-11,13H2,1H3,(H,27,28,29,30)/t14-/m1/s1
InChIKeyMAVGAHAOCLDZKW-CQSZACIVSA-N
XLogP3.57
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299661) is 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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)nn2)CCN1.
What is the InChIKey of 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is MAVGAHAOCLDZKW-CQSZACIVSA-N. The full InChI is InChI=1S/C23H26FN9/c1-14-13-32(11-10-25-14)19-7-6-18(30-31-19)28-23-27-12-17-16-8-9-26-21(24)20(16)33(22(17)29-23)15-4-2-3-5-15/h6-9,12,14-15,25H,2-5,10-11,13H2,1H3,(H,27,28,29,30)/t14-/m1/s1.
What are the key properties of 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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 447.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-10-fluoro-N-[6-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-yl]-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 58299661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).