N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

C28H35FN8 — CID 90654465

IUPACN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)nc32)CC1
InChIInChI=1S/C28H35FN8/c1-18-4-6-20(7-5-18)37-24-17-30-13-10-21(24)22-16-31-28(34-27(22)37)33-25-9-8-23(26(29)32-25)36-14-11-19(12-15-36)35(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,31,32,33,34)
InChIKeyAJFKYSBQAUFOAW-UHFFFAOYSA-N
MW502.64 g/mol
LogP5.54
Rot. Bonds5

About N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine

N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (PubChem CID 90654465) has the molecular formula C28H35FN8 and a molecular weight of 502.64 g/mol. Its IUPAC name is N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine.

Molecular Properties

Compound NameN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
PubChem CID90654465
Molecular FormulaC28H35FN8
Molecular Weight502.64 g/mol
Exact Mass502.30
IUPAC NameN-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
SMILESCC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)nc32)CC1
InChIInChI=1S/C28H35FN8/c1-18-4-6-20(7-5-18)37-24-17-30-13-10-21(24)22-16-31-28(34-27(22)37)33-25-9-8-23(26(29)32-25)36-14-11-19(12-15-36)35(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,31,32,33,34)
InChIKeyAJFKYSBQAUFOAW-UHFFFAOYSA-N
XLogP5.54
TPSA75.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine (CID 90654465) is N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-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 N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine is CC1CCC(n2c3cnccc3c3cnc(Nc4ccc(N5CCC(N(C)C)CC5)c(F)n4)nc32)CC1.
What is the InChIKey of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
The InChIKey is AJFKYSBQAUFOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8/c1-18-4-6-20(7-5-18)37-24-17-30-13-10-21(24)22-16-31-28(34-27(22)37)33-25-9-8-23(26(29)32-25)36-14-11-19(12-15-36)35(2)3/h8-10,13,16-20H,4-7,11-12,14-15H2,1-3H3,(H,31,32,33,34).
What are the key properties of N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine?
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-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 502.64 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(dimethylamino)piperidin-1-yl]-6-fluoro-2-pyridinyl]-8-(4-methylcyclohexyl)-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 90654465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).