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

C24H27N5O2 — CID 52522679

IUPAC(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2cnc3c(NCc4ccccc4)ncnc32)c1C
InChIInChI=1S/C24H27N5O2/c1-16-9-10-17(2)22(18(16)3)31-13-20(30)12-29-15-28-21-23(26-14-27-24(21)29)25-11-19-7-5-4-6-8-19/h4-10,14-15,20,30H,11-13H2,1-3H3,(H,25,26,27)/t20-/m0/s1
InChIKeyWYPBKRQMYPAQOS-FQEVSTJZSA-N
MW417.51 g/mol
LogP3.80
Rot. Bonds8

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

(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (PubChem CID 52522679) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
PubChem CID52522679
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC Name(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol
SMILESCc1ccc(C)c(OC[C@@H](O)Cn2cnc3c(NCc4ccccc4)ncnc32)c1C
InChIInChI=1S/C24H27N5O2/c1-16-9-10-17(2)22(18(16)3)31-13-20(30)12-29-15-28-21-23(26-14-27-24(21)29)25-11-19-7-5-4-6-8-19/h4-10,14-15,20,30H,11-13H2,1-3H3,(H,25,26,27)/t20-/m0/s1
InChIKeyWYPBKRQMYPAQOS-FQEVSTJZSA-N
XLogP3.80
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-prop-2-enylphenoxy)propan-2-ol
CID 95290211
ethyl 2-[6-(benzylamino)purin-9-yl]acetate
CID 172815770
N-benzyl-9-prop-2-enylpurin-6-amine
CID 1258251
N-benzyl-9-heptylpurin-6-amine
CID 71371736
3-[2-hydroxy-3-(2,3,6-trimethylphenoxy)propyl]quinazolin-4-one
CID 51283425
N-benzyl-9-[6-[(4-methylphenyl)methylamino]purin-9-yl]purin-6-amine
CID 66780721
[2-hydroxy-3-[6-(2-methoxyethylamino)purin-9-yl]propoxy]methylphosphonic acid
CID 11350247
9-ethyl-N-[(4-methylphenyl)methyl]purin-6-amine
CID 163348607
N-benzyl-9-ethenylpurin-6-amine
CID 14035909
2-[6-(benzylamino)purin-9-yl]-N-[(1R)-1-naphthalen-1-ylethyl]acetamide
CID 44601536
methyl (2S)-2-[[2-[6-(benzylamino)purin-9-yl]acetyl]amino]-4-methylpentanoate
CID 44601542

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol (CID 52522679) is (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol is Cc1ccc(C)c(OC[C@@H](O)Cn2cnc3c(NCc4ccccc4)ncnc32)c1C.
What is the InChIKey of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
The InChIKey is WYPBKRQMYPAQOS-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-16-9-10-17(2)22(18(16)3)31-13-20(30)12-29-15-28-21-23(26-14-27-24(21)29)25-11-19-7-5-4-6-8-19/h4-10,14-15,20,30H,11-13H2,1-3H3,(H,25,26,27)/t20-/m0/s1.
What are the key properties of (2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol?
(2S)-1-[6-(benzylamino)purin-9-yl]-3-(2,3,6-trimethylphenoxy)propan-2-ol has a molecular weight of 417.51 g/mol, XLogP of 3.80, 8 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-(2,3,6-trimethylphenoxy)propan-2-ol is sourced from PubChem (CID 52522679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).