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

C20H23N5 — CID 67492083

IUPAC(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ncc(-c3cccc4[nH]ccc34)cn2)C2CCN1CC2
InChIInChI=1S/C20H23N5/c1-13-19(14-6-9-25(13)10-7-14)24-20-22-11-15(12-23-20)16-3-2-4-18-17(16)5-8-21-18/h2-5,8,11-14,19,21H,6-7,9-10H2,1H3,(H,22,23,24)/t13-,19-/m1/s1
InChIKeyRLEUJIRWJZXGHB-BFUOFWGJSA-N
MW333.44 g/mol
LogP3.52
Rot. Bonds3

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

(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 67492083) has the molecular formula C20H23N5 and a molecular weight of 333.44 g/mol. Its IUPAC name is (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID67492083
Molecular FormulaC20H23N5
Molecular Weight333.44 g/mol
Exact Mass333.20
IUPAC Name(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine
SMILESC[C@@H]1[C@@H](Nc2ncc(-c3cccc4[nH]ccc34)cn2)C2CCN1CC2
InChIInChI=1S/C20H23N5/c1-13-19(14-6-9-25(13)10-7-14)24-20-22-11-15(12-23-20)16-3-2-4-18-17(16)5-8-21-18/h2-5,8,11-14,19,21H,6-7,9-10H2,1H3,(H,22,23,24)/t13-,19-/m1/s1
InChIKeyRLEUJIRWJZXGHB-BFUOFWGJSA-N
XLogP3.52
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Toreforant
CID 23650961
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CID 10297043
4-(1H-indol-3-yl)pyrimidin-2-amine
CID 400433
Pazelliptine
CID 68853
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N2-methyl-N4-(pyrimidin-2-ylmethyl)-5-(quinolin-6-yl)-7H-pyrrolo(2,3-d)pyrimidine-2,4-diamine
CID 133082038
2-Methyl-3-{[4-(Pyridin-2-Yl)piperazin-1-Yl]methyl}-1h-Indole
CID 2813100
4-{[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino}-N-ethylpiperidine-1-carboxamide
CID 16129582
n-(2-(1h-Indol-3-yl)ethyl)-9-isopropyl-2-(5-methylpyridin-3-yl)-9h-purin-6-amine
CID 46216378

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine (CID 67492083) is (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is C[C@@H]1[C@@H](Nc2ncc(-c3cccc4[nH]ccc34)cn2)C2CCN1CC2.
What is the InChIKey of (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is RLEUJIRWJZXGHB-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H23N5/c1-13-19(14-6-9-25(13)10-7-14)24-20-22-11-15(12-23-20)16-3-2-4-18-17(16)5-8-21-18/h2-5,8,11-14,19,21H,6-7,9-10H2,1H3,(H,22,23,24)/t13-,19-/m1/s1.
What are the key properties of (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine?
(2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 333.44 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-N-[5-(1H-indol-4-yl)pyrimidin-2-yl]-2-methyl-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 67492083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).