3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine

C19H21N8O+ — CID 143464995

IUPAC3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine
SMILESC[n+]1cc(-c2cnc3c(Nc4ccnc(O[C@H]5CCNC5)c4)nccn23)c[nH]1
InChIInChI=1S/C19H20N8O/c1-26-12-13(9-24-26)16-11-23-19-18(22-6-7-27(16)19)25-14-2-5-21-17(8-14)28-15-3-4-20-10-15/h2,5-9,11-12,15,20H,3-4,10H2,1H3,(H,21,22,25)/p+1/t15-/m0/s1
InChIKeyZVNFLTYEQVTKCD-HNNXBMFYSA-O
MW377.43 g/mol
LogP1.43
Rot. Bonds5

About 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine

3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 143464995) has the molecular formula C19H21N8O+ and a molecular weight of 377.43 g/mol. Its IUPAC name is 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

Compound Name3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine
PubChem CID143464995
Molecular FormulaC19H21N8O+
Molecular Weight377.43 g/mol
Exact Mass377.18
IUPAC Name3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine
SMILESC[n+]1cc(-c2cnc3c(Nc4ccnc(O[C@H]5CCNC5)c4)nccn23)c[nH]1
InChIInChI=1S/C19H20N8O/c1-26-12-13(9-24-26)16-11-23-19-18(22-6-7-27(16)19)25-14-2-5-21-17(8-14)28-15-3-4-20-10-15/h2,5-9,11-12,15,20H,3-4,10H2,1H3,(H,21,22,25)/p+1/t15-/m0/s1
InChIKeyZVNFLTYEQVTKCD-HNNXBMFYSA-O
XLogP1.43
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.43
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine?
The IUPAC name of 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine (CID 143464995) is 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine.
What is the SMILES notation for 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine?
The canonical SMILES for 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine is C[n+]1cc(-c2cnc3c(Nc4ccnc(O[C@H]5CCNC5)c4)nccn23)c[nH]1.
What is the InChIKey of 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine?
The InChIKey is ZVNFLTYEQVTKCD-HNNXBMFYSA-O. The full InChI is InChI=1S/C19H20N8O/c1-26-12-13(9-24-26)16-11-23-19-18(22-6-7-27(16)19)25-14-2-5-21-17(8-14)28-15-3-4-20-10-15/h2,5-9,11-12,15,20H,3-4,10H2,1H3,(H,21,22,25)/p+1/t15-/m0/s1.
What are the key properties of 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine?
3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 377.43 g/mol, XLogP of 1.43, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1H-pyrazol-2-ium-4-yl)-N-[2-[(3S)-pyrrolidin-3-yl]oxy-4-pyridinyl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 143464995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).