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

C19H20ClN5 — CID 145444108

IUPAC(3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(N[C@H]2CN3CCC2CC3)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)/t17-/m0/s1
InChIKeyPMUBYPSZTKVHAW-KRWDZBQOSA-N
MW353.86 g/mol
LogP3.78
Rot. Bonds3

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

(3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 145444108) has the molecular formula C19H20ClN5 and a molecular weight of 353.86 g/mol. Its IUPAC name is (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID145444108
Molecular FormulaC19H20ClN5
Molecular Weight353.86 g/mol
Exact Mass353.14
IUPAC Name(3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine
SMILESClc1cnc(N[C@H]2CN3CCC2CC3)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)/t17-/m0/s1
InChIKeyPMUBYPSZTKVHAW-KRWDZBQOSA-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

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine (CID 145444108) is (3R)-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 (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is Clc1cnc(N[C@H]2CN3CCC2CC3)nc1-c1c[nH]c2ccccc12.
What is the InChIKey of (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is PMUBYPSZTKVHAW-KRWDZBQOSA-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)/t17-/m0/s1.
What are the key properties of (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine?
(3R)-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 (3R)-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 145444108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).