3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile

C19H20N4O — CID 159275205

IUPAC3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1-c1ccc(N)c(N2C[C@@]3(CO)CC[C@@H]2C3)c1
InChIInChI=1S/C19H20N4O/c20-9-14-4-6-22-10-16(14)13-1-2-17(21)18(7-13)23-11-19(12-24)5-3-15(23)8-19/h1-2,4,6-7,10,15,24H,3,5,8,11-12,21H2/t15-,19-/m1/s1
InChIKeyKYFKAYLBYAJPGW-DNVCBOLYSA-N
MW320.40 g/mol
LogP2.55
Rot. Bonds3

About 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile

3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile (PubChem CID 159275205) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile
PubChem CID159275205
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile
SMILESN#Cc1ccncc1-c1ccc(N)c(N2C[C@@]3(CO)CC[C@@H]2C3)c1
InChIInChI=1S/C19H20N4O/c20-9-14-4-6-22-10-16(14)13-1-2-17(21)18(7-13)23-11-19(12-24)5-3-15(23)8-19/h1-2,4,6-7,10,15,24H,3,5,8,11-12,21H2/t15-,19-/m1/s1
InChIKeyKYFKAYLBYAJPGW-DNVCBOLYSA-N
XLogP2.55
TPSA86.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile?
The IUPAC name of 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile (CID 159275205) is 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile.
What is the SMILES notation for 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile?
The canonical SMILES for 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile is N#Cc1ccncc1-c1ccc(N)c(N2C[C@@]3(CO)CC[C@@H]2C3)c1.
What is the InChIKey of 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile?
The InChIKey is KYFKAYLBYAJPGW-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-9-14-4-6-22-10-16(14)13-1-2-17(21)18(7-13)23-11-19(12-24)5-3-15(23)8-19/h1-2,4,6-7,10,15,24H,3,5,8,11-12,21H2/t15-,19-/m1/s1.
What are the key properties of 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile?
3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile has a molecular weight of 320.40 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-3-[(1R,4R)-4-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]pyridine-4-carbonitrile is sourced from PubChem (CID 159275205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).