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

C23H25N7OS — CID 130228790

IUPAC2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H25N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16H,2-3,5-6,8-9,11-13H2,(H,24,27,28)
InChIKeyCFIURTFXFCFLCW-UHFFFAOYSA-N
MW447.57 g/mol
LogP4.33
Rot. Bonds5

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

2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (PubChem CID 130228790) has the molecular formula C23H25N7OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
PubChem CID130228790
Molecular FormulaC23H25N7OS
Molecular Weight447.57 g/mol
Exact Mass447.18
IUPAC Name2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
SMILESO=C1CCCCC1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21
InChIInChI=1S/C23H25N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16H,2-3,5-6,8-9,11-13H2,(H,24,27,28)
InChIKeyCFIURTFXFCFLCW-UHFFFAOYSA-N
XLogP4.33
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1S,2R)-2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-ol
CID 130246446
2-[6-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246233
2-[6-(1H-benzimidazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130229634
2-[6-(3H-indol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one
CID 130246608
N-(1H-benzimidazol-2-ylmethyl)-9-cyclopentyl-2-morpholin-4-ylpurin-6-amine
CID 50930765
2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
CID 118590066
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
3-[6-(1,3-benzothiazol-2-ylmethylamino)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167974013
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
N-(1,3-benzothiazol-2-ylmethyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 84597428
2-[5-[[[9-cyclopentyl-2-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]purin-6-yl]amino]methyl]-2-pyridinyl]phenol
CID 136510967
9-cyclohexyl-2-morpholin-4-yl-N-(2-morpholin-4-ylethyl)purin-6-amine
CID 117084130

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The IUPAC name of 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one (CID 130228790) is 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one.
What is the SMILES notation for 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The canonical SMILES for 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is O=C1CCCCC1n1cnc2c(NCc3nc4ccccc4s3)nc(N3CCCC3)nc21.
What is the InChIKey of 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
The InChIKey is CFIURTFXFCFLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7OS/c31-17-9-3-2-8-16(17)30-14-25-20-21(27-23(28-22(20)30)29-11-5-6-12-29)24-13-19-26-15-7-1-4-10-18(15)32-19/h1,4,7,10,14,16H,2-3,5-6,8-9,11-13H2,(H,24,27,28).
What are the key properties of 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one?
2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one has a molecular weight of 447.57 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(1,3-benzothiazol-2-ylmethylamino)-2-pyrrolidin-1-ylpurin-9-yl]cyclohexan-1-one is sourced from PubChem (CID 130228790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).