N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

C19H20ClN5 — CID 162643682

IUPACN-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H20ClN5/c20-15-10-22-19(23-17-11-25-7-5-12(17)6-8-25)24-18(15)14-9-21-16-4-2-1-3-13(14)16/h1-4,9-10,12,17,21H,5-8,11H2,(H,22,23,24)
InChIKeyPMUBYPSZTKVHAW-UHFFFAOYSA-N
MW353.86 g/mol
LogP3.78
Rot. Bonds3

About N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine

N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 162643682) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound NameN-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID162643682
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC NameN-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12
InChIInChI=1S/C19H20ClN5/c20-15-10-22-19(23-17-11-25-7-5-12(17)6-8-25)24-18(15)14-9-21-16-4-2-1-3-13(14)16/h1-4,9-10,12,17,21H,5-8,11H2,(H,22,23,24)
InChIKeyPMUBYPSZTKVHAW-UHFFFAOYSA-N
XLogP3.78
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.86
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 162643682) is N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is Clc1cnc(NC2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is PMUBYPSZTKVHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5/c20-15-10-22-19(23-17-11-25-7-5-12(17)6-8-25)24-18(15)14-9-21-16-4-2-1-3-13(14)16/h1-4,9-10,12,17,21H,5-8,11H2,(H,22,23,24).
What are the key properties of N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 353.86 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 162643682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).