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

C27H34FN9 — CID 58299912

IUPAC8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H34FN9/c1-3-35(4-2)18-12-15-36(16-13-18)23-10-9-22(33-34-23)31-27-30-17-21-20-11-14-29-25(28)24(20)37(26(21)32-27)19-7-5-6-8-19/h9-11,14,17-19H,3-8,12-13,15-16H2,1-2H3,(H,30,31,32,33)
InChIKeyBUBOLKXENPJKNX-UHFFFAOYSA-N
MW503.63 g/mol
LogP5.08
Rot. Bonds7

About 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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 58299912) has the molecular formula C27H34FN9 and a molecular weight of 503.63 g/mol. Its IUPAC name is 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID58299912
Molecular FormulaC27H34FN9
Molecular Weight503.63 g/mol
Exact Mass503.29
IUPAC Name8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CC1
InChIInChI=1S/C27H34FN9/c1-3-35(4-2)18-12-15-36(16-13-18)23-10-9-22(33-34-23)31-27-30-17-21-20-11-14-29-25(28)24(20)37(26(21)32-27)19-7-5-6-8-19/h9-11,14,17-19H,3-8,12-13,15-16H2,1-2H3,(H,30,31,32,33)
InChIKeyBUBOLKXENPJKNX-UHFFFAOYSA-N
XLogP5.08
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 55.08
H-Bond Donors ≤ 51
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-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 58299912) is 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-10-fluoro-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CCN(CC)C1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nn2)CC1.
What is the InChIKey of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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 BUBOLKXENPJKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN9/c1-3-35(4-2)18-12-15-36(16-13-18)23-10-9-22(33-34-23)31-27-30-17-21-20-11-14-29-25(28)24(20)37(26(21)32-27)19-7-5-6-8-19/h9-11,14,17-19H,3-8,12-13,15-16H2,1-2H3,(H,30,31,32,33).
What are the key properties of 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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 503.63 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-N-[6-[4-(diethylamino)piperidin-1-yl]pyridazin-3-yl]-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 58299912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).