2-[[1-[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]piperidin-4-yl]-methylamino]ethanol

C27H33FN8O — CID 58299817

IUPAC2-[[1-[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]piperidin-4-yl]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H33FN8O/c1-34(14-15-37)18-9-12-35(13-10-18)20-6-7-23(30-16-20)32-27-31-17-22-21-8-11-29-25(28)24(21)36(26(22)33-27)19-4-2-3-5-19/h6-8,11,16-19,37H,2-5,9-10,12-15H2,1H3,(H,30,31,32,33)
InChIKeyMNCSFNFCKABAFF-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.27
Rot. Bonds7

About 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol

2-[[1-[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]piperidin-4-yl]-methylamino]ethanol (PubChem CID 58299817) has the molecular formula C27H33FN8O and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol.

Molecular Properties

Compound Name2-[[1-[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]piperidin-4-yl]-methylamino]ethanol
PubChem CID58299817
Molecular FormulaC27H33FN8O
Molecular Weight504.61 g/mol
Exact Mass504.28
IUPAC Name2-[[1-[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]piperidin-4-yl]-methylamino]ethanol
SMILESCN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H33FN8O/c1-34(14-15-37)18-9-12-35(13-10-18)20-6-7-23(30-16-20)32-27-31-17-22-21-8-11-29-25(28)24(21)36(26(22)33-27)19-4-2-3-5-19/h6-8,11,16-19,37H,2-5,9-10,12-15H2,1H3,(H,30,31,32,33)
InChIKeyMNCSFNFCKABAFF-UHFFFAOYSA-N
XLogP4.27
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.61
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol?
The IUPAC name of 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol (CID 58299817) is 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol.
What is the SMILES notation for 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol?
The canonical SMILES for 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol is CN(CCO)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1.
What is the InChIKey of 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol?
The InChIKey is MNCSFNFCKABAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-34(14-15-37)18-9-12-35(13-10-18)20-6-7-23(30-16-20)32-27-31-17-22-21-8-11-29-25(28)24(21)36(26(22)33-27)19-4-2-3-5-19/h6-8,11,16-19,37H,2-5,9-10,12-15H2,1H3,(H,30,31,32,33).
What are the key properties of 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol?
2-[[1-[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]piperidin-4-yl]-methylamino]ethanol has a molecular weight of 504.61 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[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]piperidin-4-yl]-methylamino]ethanol is sourced from PubChem (CID 58299817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).