3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride

C22H29Cl2N5 — CID 142494523

IUPAC3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride
SMILESCC(C)c1ccc(-c2nc3ncccn3c2CN2CC3CCC(C2)N3)cc1.Cl.Cl
InChIInChI=1S/C22H27N5.2ClH/c1-15(2)16-4-6-17(7-5-16)21-20(27-11-3-10-23-22(27)25-21)14-26-12-18-8-9-19(13-26)24-18;;/h3-7,10-11,15,18-19,24H,8-9,12-14H2,1-2H3;2*1H
InChIKeyYZIWTQAVGMCYQK-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.30
Rot. Bonds4

About 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride

3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride (PubChem CID 142494523) has the molecular formula C22H29Cl2N5 and a molecular weight of 434.42 g/mol. Its IUPAC name is 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride.

Molecular Properties

Compound Name3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride
PubChem CID142494523
Molecular FormulaC22H29Cl2N5
Molecular Weight434.42 g/mol
Exact Mass433.18
IUPAC Name3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride
SMILESCC(C)c1ccc(-c2nc3ncccn3c2CN2CC3CCC(C2)N3)cc1.Cl.Cl
InChIInChI=1S/C22H27N5.2ClH/c1-15(2)16-4-6-17(7-5-16)21-20(27-11-3-10-23-22(27)25-21)14-26-12-18-8-9-19(13-26)24-18;;/h3-7,10-11,15,18-19,24H,8-9,12-14H2,1-2H3;2*1H
InChIKeyYZIWTQAVGMCYQK-UHFFFAOYSA-N
XLogP4.30
TPSA45.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride?
The IUPAC name of 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride (CID 142494523) is 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride.
What is the SMILES notation for 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride?
The canonical SMILES for 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride is CC(C)c1ccc(-c2nc3ncccn3c2CN2CC3CCC(C2)N3)cc1.Cl.Cl.
What is the InChIKey of 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride?
The InChIKey is YZIWTQAVGMCYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5.2ClH/c1-15(2)16-4-6-17(7-5-16)21-20(27-11-3-10-23-22(27)25-21)14-26-12-18-8-9-19(13-26)24-18;;/h3-7,10-11,15,18-19,24H,8-9,12-14H2,1-2H3;2*1H.
What are the key properties of 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride?
3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride has a molecular weight of 434.42 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,8-diazabicyclo[3.2.1]octan-3-ylmethyl)-2-(4-propan-2-ylphenyl)imidazo[1,2-a]pyrimidine;dihydrochloride is sourced from PubChem (CID 142494523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).