[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride

C21H26Cl2N4OS — CID 120805376

IUPAC[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(SCc3cn4ccccc4n3)cc2)C1.Cl.Cl
InChIInChI=1S/C21H24N4OS.2ClH/c1-21(14-22)9-11-25(15-21)20(26)16-5-7-18(8-6-16)27-13-17-12-24-10-3-2-4-19(24)23-17;;/h2-8,10,12H,9,11,13-15,22H2,1H3;2*1H
InChIKeyNCHWLIYANAAVSV-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.28
Rot. Bonds5

About [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride (PubChem CID 120805376) has the molecular formula C21H26Cl2N4OS and a molecular weight of 453.44 g/mol. Its IUPAC name is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
PubChem CID120805376
Molecular FormulaC21H26Cl2N4OS
Molecular Weight453.44 g/mol
Exact Mass452.12
IUPAC Name[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride
SMILESCC1(CN)CCN(C(=O)c2ccc(SCc3cn4ccccc4n3)cc2)C1.Cl.Cl
InChIInChI=1S/C21H24N4OS.2ClH/c1-21(14-22)9-11-25(15-21)20(26)16-5-7-18(8-6-16)27-13-17-12-24-10-3-2-4-19(24)23-17;;/h2-8,10,12H,9,11,13-15,22H2,1H3;2*1H
InChIKeyNCHWLIYANAAVSV-UHFFFAOYSA-N
XLogP4.28
TPSA63.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-imidazo[1,2-a]pyridin-2-ylmethanone;dihydrochloride
CID 120809724
2-[4-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 39461568
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(difluoromethylsulfanyl)phenyl]methanone
CID 120807609
4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-N-methylbenzamide
CID 51335280
N-(2-amino-1-cyclopropylethyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide;dihydrochloride
CID 119616671
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 120808790
[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[3-(1,3-thiazol-2-yl)piperidin-1-yl]methanone
CID 56541935
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 120804363
[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]-[4-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 47092690
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]phenyl]methanone;dihydrochloride
CID 120804520
N-(2-amino-2-ethylbutyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide;dihydrochloride
CID 119642980
N-(4-acetamidophenyl)-4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)benzamide
CID 31702330

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The IUPAC name of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride (CID 120805376) is [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride.
What is the SMILES notation for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The canonical SMILES for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride is CC1(CN)CCN(C(=O)c2ccc(SCc3cn4ccccc4n3)cc2)C1.Cl.Cl.
What is the InChIKey of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
The InChIKey is NCHWLIYANAAVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS.2ClH/c1-21(14-22)9-11-25(15-21)20(26)16-5-7-18(8-6-16)27-13-17-12-24-10-3-2-4-19(24)23-17;;/h2-8,10,12H,9,11,13-15,22H2,1H3;2*1H.
What are the key properties of [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride?
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride has a molecular weight of 453.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)phenyl]methanone;dihydrochloride is sourced from PubChem (CID 120805376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).