2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine

C21H26BrN5 — CID 70924986

IUPAC2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine
SMILESNc1cc(Nc2ccc(Br)cc2)nc(NC23CC4CC(CC(C4)C2)C3)c1N
InChIInChI=1S/C21H26BrN5/c22-15-1-3-16(4-2-15)25-18-8-17(23)19(24)20(26-18)27-21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11,24H2,(H4,23,25,26,27)
InChIKeyCUTWNMSWBFFIFJ-UHFFFAOYSA-N
MW428.38 g/mol
LogP5.13
Rot. Bonds4

About 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine

2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine (PubChem CID 70924986) has the molecular formula C21H26BrN5 and a molecular weight of 428.38 g/mol. Its IUPAC name is 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine.

Molecular Properties

Compound Name2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine
PubChem CID70924986
Molecular FormulaC21H26BrN5
Molecular Weight428.38 g/mol
Exact Mass427.14
IUPAC Name2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine
SMILESNc1cc(Nc2ccc(Br)cc2)nc(NC23CC4CC(CC(C4)C2)C3)c1N
InChIInChI=1S/C21H26BrN5/c22-15-1-3-16(4-2-15)25-18-8-17(23)19(24)20(26-18)27-21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11,24H2,(H4,23,25,26,27)
InChIKeyCUTWNMSWBFFIFJ-UHFFFAOYSA-N
XLogP5.13
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.38
LogP ≤ 55.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine?
The IUPAC name of 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine (CID 70924986) is 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine.
What is the SMILES notation for 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine?
The canonical SMILES for 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine is Nc1cc(Nc2ccc(Br)cc2)nc(NC23CC4CC(CC(C4)C2)C3)c1N.
What is the InChIKey of 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine?
The InChIKey is CUTWNMSWBFFIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5/c22-15-1-3-16(4-2-15)25-18-8-17(23)19(24)20(26-18)27-21-9-12-5-13(10-21)7-14(6-12)11-21/h1-4,8,12-14H,5-7,9-11,24H2,(H4,23,25,26,27).
What are the key properties of 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine?
2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine has a molecular weight of 428.38 g/mol, XLogP of 5.13, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-adamantyl)-6-N-(4-bromophenyl)pyridine-2,3,4,6-tetramine is sourced from PubChem (CID 70924986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).