(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

C24H25N5O2 — CID 95290211

IUPAC(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C24H25N5O2/c1-2-8-19-11-6-7-12-21(19)31-15-20(30)14-29-17-28-22-23(26-16-27-24(22)29)25-13-18-9-4-3-5-10-18/h2-7,9-12,16-17,20,30H,1,8,13-15H2,(H,25,26,27)/t20-/m0/s1
InChIKeyBTXXXPQYPDUTRT-FQEVSTJZSA-N
MW415.50 g/mol
LogP3.61
Rot. Bonds10

About (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol

(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (PubChem CID 95290211) has the molecular formula C24H25N5O2 and a molecular weight of 415.50 g/mol. Its IUPAC name is (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
PubChem CID95290211
Molecular FormulaC24H25N5O2
Molecular Weight415.50 g/mol
Exact Mass415.20
IUPAC Name(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
SMILESC=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C24H25N5O2/c1-2-8-19-11-6-7-12-21(19)31-15-20(30)14-29-17-28-22-23(26-16-27-24(22)29)25-13-18-9-4-3-5-10-18/h2-7,9-12,16-17,20,30H,1,8,13-15H2,(H,25,26,27)/t20-/m0/s1
InChIKeyBTXXXPQYPDUTRT-FQEVSTJZSA-N
XLogP3.61
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 95290210
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
CID 52522679
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]amino]purin-9-yl]oxolane-3,4-diol
CID 131713010
1-(4-benzylpiperazin-1-yl)-3-(2-prop-2-enylphenoxy)propan-2-ol
CID 2770396
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
3-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-1,3-diazaspiro[4.7]dodecane-2,4-dione
CID 51223027
N-benzyl-9-heptylpurin-6-amine
CID 71371736
3-[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 750544
1-(4-fluorophenyl)-5-[2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]pyrazolo[5,4-d]pyrimidin-4-one
CID 46536149
[(2S)-2-hydroxy-3-(2-prop-2-enylphenoxy)propyl]-dimethyl-propan-2-ylazanium
CID 6543364

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol (CID 95290211) is (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is C=CCc1ccccc1OC[C@@H](O)Cn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
The InChIKey is BTXXXPQYPDUTRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25N5O2/c1-2-8-19-11-6-7-12-21(19)31-15-20(30)14-29-17-28-22-23(26-16-27-24(22)29)25-13-18-9-4-3-5-10-18/h2-7,9-12,16-17,20,30H,1,8,13-15H2,(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol?
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol has a molecular weight of 415.50 g/mol, XLogP of 3.61, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2-prop-2-enylphenoxy)propan-2-ol is sourced from PubChem (CID 95290211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).