(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol

C32H33N5O3 — CID 122194018

IUPAC(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2CCOCc1ccccc1
InChIInChI=1S/C32H33N5O3/c38-20-27(18-23-8-3-1-4-9-23)34-30-29-31(37(22-33-29)16-17-39-21-24-10-5-2-6-11-24)36-32(35-30)40-28-15-14-25-12-7-13-26(25)19-28/h1-6,8-11,14-15,19,22,27,38H,7,12-13,16-18,20-21H2,(H,34,35,36)/t27-/m0/s1
InChIKeyJTDFIJZLWVQBGC-MHZLTWQESA-N
MW535.65 g/mol
LogP5.34
Rot. Bonds12

About (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol

(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol (PubChem CID 122194018) has the molecular formula C32H33N5O3 and a molecular weight of 535.65 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol
PubChem CID122194018
Molecular FormulaC32H33N5O3
Molecular Weight535.65 g/mol
Exact Mass535.26
IUPAC Name(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol
SMILESOC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2CCOCc1ccccc1
InChIInChI=1S/C32H33N5O3/c38-20-27(18-23-8-3-1-4-9-23)34-30-29-31(37(22-33-29)16-17-39-21-24-10-5-2-6-11-24)36-32(35-30)40-28-15-14-25-12-7-13-26(25)19-28/h1-6,8-11,14-15,19,22,27,38H,7,12-13,16-18,20-21H2,(H,34,35,36)/t27-/m0/s1
InChIKeyJTDFIJZLWVQBGC-MHZLTWQESA-N
XLogP5.34
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-[(4-phenylphenyl)methyl]purin-6-yl]amino]butan-1-ol
CID 122194291
1-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]benzimidazole
CID 934444
(1S,4S,5S,7R)-5-chloro-7-[[6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]methyl]bicyclo[2.2.1]heptan-2-ol
CID 161095720
1-[2-[2-(2,3-dihydro-1H-inden-5-yloxy)ethoxy]ethyl]-5,6-dimethylbenzimidazole
CID 2977614
benzyl N-[(2S)-1-[[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 87240157
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
CID 68915834
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435
2-(cyclopropylamino)-3-(2,3-dihydro-1H-inden-5-yloxy)propan-1-ol
CID 64803434
(2S)-2-[[2-[2-amino-6-(cyclopropylamino)purin-9-yl]ethoxymethyl-[[(1S)-1-carboxy-2-phenylethyl]amino]phosphoryl]amino]-3-phenylpropanoic acid
CID 67522929
(2S)-3-phenyl-2-[(2-piperidin-1-ylquinazolin-4-yl)amino]propan-1-ol
CID 68722436
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol?
The IUPAC name of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol (CID 122194018) is (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol.
What is the SMILES notation for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol?
The canonical SMILES for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol is OC[C@H](Cc1ccccc1)Nc1nc(Oc2ccc3c(c2)CCC3)nc2c1ncn2CCOCc1ccccc1.
What is the InChIKey of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol?
The InChIKey is JTDFIJZLWVQBGC-MHZLTWQESA-N. The full InChI is InChI=1S/C32H33N5O3/c38-20-27(18-23-8-3-1-4-9-23)34-30-29-31(37(22-33-29)16-17-39-21-24-10-5-2-6-11-24)36-32(35-30)40-28-15-14-25-12-7-13-26(25)19-28/h1-6,8-11,14-15,19,22,27,38H,7,12-13,16-18,20-21H2,(H,34,35,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol?
(2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol has a molecular weight of 535.65 g/mol, XLogP of 5.34, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dihydro-1H-inden-5-yloxy)-9-(2-phenylmethoxyethyl)purin-6-yl]amino]-3-phenylpropan-1-ol is sourced from PubChem (CID 122194018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).