2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile

C22H24BrN5 — CID 70924795

IUPAC2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(Nc2ccc(Br)cc2)nc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24BrN5/c23-16-1-3-17(4-2-16)26-20-8-19(25)18(12-24)21(27-20)28-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15H,5-7,9-11H2,(H4,25,26,27,28)
InChIKeyMEBBRHFIUHJJFL-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.42
Rot. Bonds4

About 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile

2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile (PubChem CID 70924795) has the molecular formula C22H24BrN5 and a molecular weight of 438.37 g/mol. Its IUPAC name is 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile
PubChem CID70924795
Molecular FormulaC22H24BrN5
Molecular Weight438.37 g/mol
Exact Mass437.12
IUPAC Name2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile
SMILESN#Cc1c(N)cc(Nc2ccc(Br)cc2)nc1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H24BrN5/c23-16-1-3-17(4-2-16)26-20-8-19(25)18(12-24)21(27-20)28-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15H,5-7,9-11H2,(H4,25,26,27,28)
InChIKeyMEBBRHFIUHJJFL-UHFFFAOYSA-N
XLogP5.42
TPSA86.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile?
The IUPAC name of 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile (CID 70924795) is 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile.
What is the SMILES notation for 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile?
The canonical SMILES for 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile is N#Cc1c(N)cc(Nc2ccc(Br)cc2)nc1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile?
The InChIKey is MEBBRHFIUHJJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5/c23-16-1-3-17(4-2-16)26-20-8-19(25)18(12-24)21(27-20)28-22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,8,13-15H,5-7,9-11H2,(H4,25,26,27,28).
What are the key properties of 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile?
2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile has a molecular weight of 438.37 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)-4-amino-6-(4-bromoanilino)pyridine-3-carbonitrile is sourced from PubChem (CID 70924795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).