2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol

C19H31N7O4S — CID 171802550

IUPAC2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21
InChIInChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1
InChIKeyJEDSGLYKNIGXRS-NFOMZHRRSA-N
MW453.57 g/mol
LogP0.80
Rot. Bonds8

About 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol

2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol (PubChem CID 171802550) has the molecular formula C19H31N7O4S and a molecular weight of 453.57 g/mol. Its IUPAC name is 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol.

Molecular Properties

Compound Name2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
PubChem CID171802550
Molecular FormulaC19H31N7O4S
Molecular Weight453.57 g/mol
Exact Mass453.22
IUPAC Name2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol
SMILESCC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21
InChIInChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1
InChIKeyJEDSGLYKNIGXRS-NFOMZHRRSA-N
XLogP0.80
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-3-methyl-2-[[6-[[(3S,5S)-5-methyl-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 171802537
3-[[6-(cyclopentylamino)-9-propan-2-ylpurin-2-yl]amino]propan-1-ol
CID 10615524
(2R)-2-[[6-(cyclopropylmethylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-1-ol
CID 138485262
(3S)-3-[[9-ethyl-2-[[(2R,3S)-2-hydroxypentan-3-yl]amino]purin-6-yl]amino]-N-[(3R)-oxolan-3-yl]pyrrolidine-1-sulfonamide
CID 171802466
2-fluoro-N-[(3S,4R)-4-methyl-1-methylsulfonylpyrrolidin-3-yl]-9-propan-2-ylpurin-6-amine
CID 171802407
4-[4-[[2-[(4-aminocyclohexyl)amino]-9-propan-2-ylpurin-6-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 20762149
3-methyl-2-[(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)amino]butan-1-ol
CID 11002554
6-N-cyclopropyl-2-N-phenyl-9-propan-2-ylpurine-2,6-diamine
CID 117080255
(2R)-2-[[6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-9-propan-2-ylpurin-2-yl]amino]-3-methylbutan-1-ol
CID 171851734
2-[[6-(1-adamantylmethylamino)-9-propan-2-ylpurin-2-yl]amino]butan-1-ol
CID 140906916
[(3S)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl] 4-[[2-(cyclopropylamino)-9-propan-2-ylpurin-6-yl]amino]piperidine-1-carboxylate
CID 156513369
4-[[6-(4-morpholin-4-ylanilino)-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 117081628

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The IUPAC name of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol (CID 171802550) is 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol.
What is the SMILES notation for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The canonical SMILES for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol is CC(C)n1cnc2c(N[C@H]3CCN(S(C)(=O)=O)C3)nc(NC(CO)C3CCCO3)nc21.
What is the InChIKey of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
The InChIKey is JEDSGLYKNIGXRS-NFOMZHRRSA-N. The full InChI is InChI=1S/C19H31N7O4S/c1-12(2)26-11-20-16-17(21-13-6-7-25(9-13)31(3,28)29)23-19(24-18(16)26)22-14(10-27)15-5-4-8-30-15/h11-15,27H,4-10H2,1-3H3,(H2,21,22,23,24)/t13-,14?,15?/m0/s1.
What are the key properties of 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol?
2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol has a molecular weight of 453.57 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[[(3S)-1-methylsulfonylpyrrolidin-3-yl]amino]-9-propan-2-ylpurin-2-yl]amino]-2-(oxolan-2-yl)ethanol is sourced from PubChem (CID 171802550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).