2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine

C23H25ClN6O — CID 123344045

IUPAC2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine
SMILESClc1nc(-c2ccc3c(cnn3CCC3CCC3)c2)c2ncn([C@@H]3CCCCO3)c2n1
InChIInChI=1S/C23H25ClN6O/c24-23-27-20(21-22(28-23)29(14-25-21)19-6-1-2-11-31-19)16-7-8-18-17(12-16)13-26-30(18)10-9-15-4-3-5-15/h7-8,12-15,19H,1-6,9-11H2/t19-/m0/s1
InChIKeyOICDYUVMOPVYAP-IBGZPJMESA-N
MW436.95 g/mol
LogP5.39
Rot. Bonds5

About 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine

2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine (PubChem CID 123344045) has the molecular formula C23H25ClN6O and a molecular weight of 436.95 g/mol. Its IUPAC name is 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine.

Molecular Properties

Compound Name2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine
PubChem CID123344045
Molecular FormulaC23H25ClN6O
Molecular Weight436.95 g/mol
Exact Mass436.18
IUPAC Name2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine
SMILESClc1nc(-c2ccc3c(cnn3CCC3CCC3)c2)c2ncn([C@@H]3CCCCO3)c2n1
InChIInChI=1S/C23H25ClN6O/c24-23-27-20(21-22(28-23)29(14-25-21)19-6-1-2-11-31-19)16-7-8-18-17(12-16)13-26-30(18)10-9-15-4-3-5-15/h7-8,12-15,19H,1-6,9-11H2/t19-/m0/s1
InChIKeyOICDYUVMOPVYAP-IBGZPJMESA-N
XLogP5.39
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.95
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-6-[5-(cyclopropylmethyl)-1-methylpyrazol-4-yl]-9-(oxan-2-yl)purine
CID 155456884
2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanamide
CID 87467925
[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]phenyl] N-ethylcarbamate
CID 87466958
ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
CID 87465877
2-chloro-9-(oxan-2-yl)-N-(3,3,3-trifluoropropyl)purin-6-amine
CID 175035843
(3R,4R)-1-[6-[1-[(1S)-1-cyclobutylethyl]indazol-5-yl]-9-(oxan-2-yl)purin-2-yl]-4-(hydroxymethyl)piperidin-3-ol
CID 71135676
1-N,4-N-bis[2-chloro-9-(oxan-2-yl)purin-6-yl]cyclohexane-1,4-diamine
CID 59343091
4-[[2-chloro-9-(oxan-2-yl)purin-6-yl]amino]benzene-1,3-diol
CID 146574987
2-chloro-9-(oxan-2-yl)-N-(2,3,4-trifluorophenyl)purin-6-amine
CID 146574717
6-(3,4-difluorophenyl)-N,9-bis(oxan-2-yl)purin-2-amine
CID 10811780
2-chloro-6-(4-methylpiperazin-1-yl)-9-[(2R)-oxolan-2-yl]purine
CID 129405521
3-N-[2-chloro-9-(oxolan-2-yl)purin-6-yl]benzene-1,3-diamine
CID 146575151

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine?
The IUPAC name of 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine (CID 123344045) is 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine.
What is the SMILES notation for 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine?
The canonical SMILES for 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine is Clc1nc(-c2ccc3c(cnn3CCC3CCC3)c2)c2ncn([C@@H]3CCCCO3)c2n1.
What is the InChIKey of 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine?
The InChIKey is OICDYUVMOPVYAP-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25ClN6O/c24-23-27-20(21-22(28-23)29(14-25-21)19-6-1-2-11-31-19)16-7-8-18-17(12-16)13-26-30(18)10-9-15-4-3-5-15/h7-8,12-15,19H,1-6,9-11H2/t19-/m0/s1.
What are the key properties of 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine?
2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine has a molecular weight of 436.95 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[1-(2-cyclobutylethyl)indazol-5-yl]-9-[(2S)-oxan-2-yl]purine is sourced from PubChem (CID 123344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).