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-methylpropan-2-ol

C27H33FN8O — CID 58300215

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-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H33FN8O/c1-27(2,37)17-34-11-13-35(14-12-34)19-7-8-22(30-15-19)32-26-31-16-21-20-9-10-29-24(28)23(20)36(25(21)33-26)18-5-3-4-6-18/h7-10,15-16,18,37H,3-6,11-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyKRFVMCFDNVZXKA-UHFFFAOYSA-N
MW504.61 g/mol
LogP4.27
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-methylpropan-2-ol

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-methylpropan-2-ol (PubChem CID 58300215) has the molecular formula C27H33FN8O and a molecular weight of 504.61 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-methylpropan-2-ol.

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-methylpropan-2-ol
PubChem CID58300215
Molecular FormulaC27H33FN8O
Molecular Weight504.61 g/mol
Exact Mass504.28
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-methylpropan-2-ol
SMILESCC(C)(O)CN1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1
InChIInChI=1S/C27H33FN8O/c1-27(2,37)17-34-11-13-35(14-12-34)19-7-8-22(30-15-19)32-26-31-16-21-20-9-10-29-24(28)23(20)36(25(21)33-26)18-5-3-4-6-18/h7-10,15-16,18,37H,3-6,11-14,17H2,1-2H3,(H,30,31,32,33)
InChIKeyKRFVMCFDNVZXKA-UHFFFAOYSA-N
XLogP4.27
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
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 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-methylpropan-2-ol 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-methylpropan-2-ol?
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-methylpropan-2-ol (CID 58300215) 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-methylpropan-2-ol.
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-methylpropan-2-ol?
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-methylpropan-2-ol is CC(C)(O)CN1CCN(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-methylpropan-2-ol?
The InChIKey is KRFVMCFDNVZXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O/c1-27(2,37)17-34-11-13-35(14-12-34)19-7-8-22(30-15-19)32-26-31-16-21-20-9-10-29-24(28)23(20)36(25(21)33-26)18-5-3-4-6-18/h7-10,15-16,18,37H,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-methylpropan-2-ol?
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-methylpropan-2-ol has a molecular weight of 504.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 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-methylpropan-2-ol is sourced from PubChem (CID 58300215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).