2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

C24H27N7OS — CID 130246233

IUPAC2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESCN(Cc1nc2ccccc2s1)c1nc(N2CCCC2)nc2c1ncn2C1CCCCC1=O
InChIInChI=1S/C24H27N7OS/c1-29(14-20-26-16-8-2-5-11-19(16)33-20)22-21-23(28-24(27-22)30-12-6-7-13-30)31(15-25-21)17-9-3-4-10-18(17)32/h2,5,8,11,15,17H,3-4,6-7,9-10,12-14H2,1H3
InChIKeyMDXBNRKMYWSYMI-UHFFFAOYSA-N
MW461.60 g/mol
LogP4.36
Rot. Bonds5

About 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one

2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (PubChem CID 130246233) has the molecular formula C24H27N7OS and a molecular weight of 461.60 g/mol. Its IUPAC name is 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
PubChem CID130246233
Molecular FormulaC24H27N7OS
Molecular Weight461.60 g/mol
Exact Mass461.20
IUPAC Name2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESCN(Cc1nc2ccccc2s1)c1nc(N2CCCC2)nc2c1ncn2C1CCCCC1=O
InChIInChI=1S/C24H27N7OS/c1-29(14-20-26-16-8-2-5-11-19(16)33-20)22-21-23(28-24(27-22)30-12-6-7-13-30)31(15-25-21)17-9-3-4-10-18(17)32/h2,5,8,11,15,17H,3-4,6-7,9-10,12-14H2,1H3
InChIKeyMDXBNRKMYWSYMI-UHFFFAOYSA-N
XLogP4.36
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130228790
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
CID 130246446
2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246608
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclooctanamine
CID 75445228
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]urea
CID 134006380
N-(1,3-benzothiazol-2-ylmethyl)-N-cyclohexylaniline
CID 164665828
N-(1,3-benzothiazol-2-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60666090
methyl 1-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-oxoethyl]piperidine-4-carboxylate
CID 8754643
5-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-1-[(4-methylphenyl)methyl]azepan-2-one
CID 56853391
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
(2S)-2-(1,3-benzothiazol-2-yl)-N-[(2R)-2-(dimethylamino)propyl]piperidine-1-carboxamide
CID 95133893

Frequently Asked Questions

What is the IUPAC name of 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The IUPAC name of 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (CID 130246233) is 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The canonical SMILES for 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is CN(Cc1nc2ccccc2s1)c1nc(N2CCCC2)nc2c1ncn2C1CCCCC1=O.
What is the InChIKey of 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The InChIKey is MDXBNRKMYWSYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7OS/c1-29(14-20-26-16-8-2-5-11-19(16)33-20)22-21-23(28-24(27-22)30-12-6-7-13-30)31(15-25-21)17-9-3-4-10-18(17)32/h2,5,8,11,15,17H,3-4,6-7,9-10,12-14H2,1H3.
What are the key properties of 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one has a molecular weight of 461.60 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is sourced from PubChem (CID 130246233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).