8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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

C24H23FN6O2S — CID 58299736

IUPAC8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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
SMILESO=S1(=O)CC=C(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H23FN6O2S/c25-22-21-18(7-10-26-22)19-14-28-24(30-23(19)31(21)17-3-1-2-4-17)29-20-6-5-16(13-27-20)15-8-11-34(32,33)12-9-15/h5-8,10,13-14,17H,1-4,9,11-12H2,(H,27,28,29,30)
InChIKeyLOQGMWYHNDJJBG-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.57
Rot. Bonds4

About 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 58299736) has the molecular formula C24H23FN6O2S and a molecular weight of 478.55 g/mol. Its IUPAC name is 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 Name8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 CID58299736
Molecular FormulaC24H23FN6O2S
Molecular Weight478.55 g/mol
Exact Mass478.16
IUPAC Name8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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
SMILESO=S1(=O)CC=C(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C24H23FN6O2S/c25-22-21-18(7-10-26-22)19-14-28-24(30-23(19)31(21)17-3-1-2-4-17)29-20-6-5-16(13-27-20)15-8-11-34(32,33)12-9-15/h5-8,10,13-14,17H,1-4,9,11-12H2,(H,27,28,29,30)
InChIKeyLOQGMWYHNDJJBG-UHFFFAOYSA-N
XLogP4.57
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 58299736) is 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 O=S1(=O)CC=C(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 LOQGMWYHNDJJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN6O2S/c25-22-21-18(7-10-26-22)19-14-28-24(30-23(19)31(21)17-3-1-2-4-17)29-20-6-5-16(13-27-20)15-8-11-34(32,33)12-9-15/h5-8,10,13-14,17H,1-4,9,11-12H2,(H,27,28,29,30).
What are the key properties of 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 478.55 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[5-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-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 58299736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).