1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone

C27H32FN9O — CID 58299625

IUPAC1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32FN9O/c1-34(2)17-23(38)36-13-11-35(12-14-36)19-7-8-22(30-15-19)32-27-31-16-21-20-9-10-29-25(28)24(20)37(26(21)33-27)18-5-3-4-6-18/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyDJMXSTXUOFSZSZ-UHFFFAOYSA-N
MW517.61 g/mol
LogP3.58
Rot. Bonds6

About 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone

1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 58299625) has the molecular formula C27H32FN9O and a molecular weight of 517.61 g/mol. Its IUPAC name is 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
PubChem CID58299625
Molecular FormulaC27H32FN9O
Molecular Weight517.61 g/mol
Exact Mass517.27
IUPAC Name1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H32FN9O/c1-34(2)17-23(38)36-13-11-35(12-14-36)19-7-8-22(30-15-19)32-27-31-16-21-20-9-10-29-25(28)24(20)37(26(21)33-27)18-5-3-4-6-18/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyDJMXSTXUOFSZSZ-UHFFFAOYSA-N
XLogP3.58
TPSA95.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone (CID 58299625) is 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is DJMXSTXUOFSZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN9O/c1-34(2)17-23(38)36-13-11-35(12-14-36)19-7-8-22(30-15-19)32-27-31-16-21-20-9-10-29-25(28)24(20)37(26(21)33-27)18-5-3-4-6-18/h7-10,15-16,18H,3-6,11-14,17H2,1-2H3,(H,30,31,32,33).
What are the key properties of 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone?
1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 517.61 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-[(8-cyclopentyl-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl)amino]-3-pyridinyl]piperazin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 58299625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).