1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one

C21H30N6O2 — CID 167762837

IUPAC1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ncnc3c2ncn3[C@H]2CCC[C@@H](CO)C2)C1
InChIInChI=1S/C21H30N6O2/c28-12-15-3-1-4-17(9-15)27-14-24-19-20(22-13-23-21(19)27)26-8-6-16(11-26)10-25-7-2-5-18(25)29/h13-17,28H,1-12H2/t15-,16?,17+/m1/s1
InChIKeyXULJNPIQYDNGLK-SKQWJGTPSA-N
MW398.51 g/mol
LogP2.00
Rot. Bonds5

About 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one

1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one (PubChem CID 167762837) has the molecular formula C21H30N6O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one
PubChem CID167762837
Molecular FormulaC21H30N6O2
Molecular Weight398.51 g/mol
Exact Mass398.24
IUPAC Name1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one
SMILESO=C1CCCN1CC1CCN(c2ncnc3c2ncn3[C@H]2CCC[C@@H](CO)C2)C1
InChIInChI=1S/C21H30N6O2/c28-12-15-3-1-4-17(9-15)27-14-24-19-20(22-13-23-21(19)27)26-8-6-16(11-26)10-25-7-2-5-18(25)29/h13-17,28H,1-12H2/t15-,16?,17+/m1/s1
InChIKeyXULJNPIQYDNGLK-SKQWJGTPSA-N
XLogP2.00
TPSA87.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one with MolForge

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Related Compounds

4-[4-[9-[4-(hydroxymethyl)cyclohexyl]purin-6-yl]piperazin-1-yl]phenol
CID 167818272
4-[6-[3-[2-(dimethylamino)ethyl]pyrrolidin-1-yl]purin-9-yl]cyclohexan-1-ol
CID 167967767
[3-(6-chloropurin-9-yl)cyclobutyl]methanol
CID 14781912
1-[9-[3,3-bis(hydroxymethyl)cyclobutyl]purin-6-yl]piperidin-3-ol
CID 146108202
9-cyclopropyl-6-(3-methylpiperidin-1-yl)purine
CID 163354022
1-[[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]methyl]pyrrolidin-2-one
CID 14554102
[3-[6-[[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]amino]purin-9-yl]cyclopentyl]methanol
CID 142185182
N-[[1-(9-ethylpurin-6-yl)piperidin-3-yl]methyl]-2,2-dimethylpropanamide
CID 154736939
1-(9-cyclopropylpurin-6-yl)-5-methylpiperidine-3-carboxylic acid
CID 122106461
9-cyclopropyl-6-(4-pyrimidin-2-ylpiperazin-1-yl)purine
CID 154829192
(2R)-1-(9-cyclopropylpurin-6-yl)pyrrolidine-2-carboxylic acid
CID 122051660
tert-butyl N-[1-(9-cyclohexylpurin-6-yl)piperidin-4-yl]carbamate
CID 143569210

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The IUPAC name of 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one (CID 167762837) is 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The canonical SMILES for 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one is O=C1CCCN1CC1CCN(c2ncnc3c2ncn3[C@H]2CCC[C@@H](CO)C2)C1.
What is the InChIKey of 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
The InChIKey is XULJNPIQYDNGLK-SKQWJGTPSA-N. The full InChI is InChI=1S/C21H30N6O2/c28-12-15-3-1-4-17(9-15)27-14-24-19-20(22-13-23-21(19)27)26-8-6-16(11-26)10-25-7-2-5-18(25)29/h13-17,28H,1-12H2/t15-,16?,17+/m1/s1.
What are the key properties of 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one?
1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one has a molecular weight of 398.51 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[9-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]purin-6-yl]pyrrolidin-3-yl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 167762837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).