[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol

C21H24N6O3S — CID 10906314

IUPAC[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3[C@H](CO)C[C@H](n4cnc5c(NC6CC6)ncnc54)[C@H]32)cc1
InChIInChI=1S/C21H24N6O3S/c1-12-2-6-15(7-3-12)31(29,30)27-18-13(9-28)8-16(19(18)27)26-11-24-17-20(25-14-4-5-14)22-10-23-21(17)26/h2-3,6-7,10-11,13-14,16,18-19,28H,4-5,8-9H2,1H3,(H,22,23,25)/t13-,16-,18-,19+,27?/m0/s1
InChIKeyACIAYJOFUUORPT-ODZWRUNTSA-N
MW440.53 g/mol
LogP1.70
Rot. Bonds6

About [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol

[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol (PubChem CID 10906314) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
PubChem CID10906314
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol
SMILESCc1ccc(S(=O)(=O)N2[C@H]3[C@H](CO)C[C@H](n4cnc5c(NC6CC6)ncnc54)[C@H]32)cc1
InChIInChI=1S/C21H24N6O3S/c1-12-2-6-15(7-3-12)31(29,30)27-18-13(9-28)8-16(19(18)27)26-11-24-17-20(25-14-4-5-14)22-10-23-21(17)26/h2-3,6-7,10-11,13-14,16,18-19,28H,4-5,8-9H2,1H3,(H,22,23,25)/t13-,16-,18-,19+,27?/m0/s1
InChIKeyACIAYJOFUUORPT-ODZWRUNTSA-N
XLogP1.70
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol with MolForge

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Related Compounds

3-(hydroxymethyl)-5-[6-[[(3S)-pyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol;dihydrochloride
CID 70340122
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-quinolin-3-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10298311
(1S,2R,3R)-3-(hydroxymethyl)-5-[6-[[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]amino]purin-9-yl]cyclopentane-1,2-diol
CID 10179829
9-[(1S,2S,4R)-7-azabicyclo[2.2.1]heptan-2-yl]-N-cyclopropylpurin-6-amine
CID 57327810
[(1S,2R,3S,4R)-4-[6-(cyclopropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-hydroxyazanium chloride
CID 10641091
tert-butyl (1S,4S,6S)-6-[6-(cyclopropylamino)purin-9-yl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 57328104
[(2R,5R)-5-(6-benzamidopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl 4-methylbenzenesulfonate
CID 166430198
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 170455114
(1R,2S,5R)-3-[6-[[(3S)-1-(5-chloro-2-pyridinyl)pyrrolidin-3-yl]amino]purin-9-yl]-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 10225572
[(2R,5R)-5-[6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 54592375
[(1R,2R,4R,5R)-4-[6-(cyclopentylamino)purin-9-yl]-3,6-dioxabicyclo[3.1.0]hexan-2-yl]methanol
CID 10543507

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol?
The IUPAC name of [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol (CID 10906314) is [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol.
What is the SMILES notation for [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol?
The canonical SMILES for [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol is Cc1ccc(S(=O)(=O)N2[C@H]3[C@H](CO)C[C@H](n4cnc5c(NC6CC6)ncnc54)[C@H]32)cc1.
What is the InChIKey of [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol?
The InChIKey is ACIAYJOFUUORPT-ODZWRUNTSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-12-2-6-15(7-3-12)31(29,30)27-18-13(9-28)8-16(19(18)27)26-11-24-17-20(25-14-4-5-14)22-10-23-21(17)26/h2-3,6-7,10-11,13-14,16,18-19,28H,4-5,8-9H2,1H3,(H,22,23,25)/t13-,16-,18-,19+,27?/m0/s1.
What are the key properties of [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol?
[(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol has a molecular weight of 440.53 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,5R)-4-[6-(cyclopropylamino)purin-9-yl]-6-(4-methylphenyl)sulfonyl-6-azabicyclo[3.1.0]hexan-2-yl]methanol is sourced from PubChem (CID 10906314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).