(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol

C20H23N5O2 — CID 135285007

IUPAC(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol
SMILESCC1(C)Cc2cccc(C(O)[C@H]3CCCN3c3ncnc4nc[nH]c34)c2O1
InChIInChI=1S/C20H23N5O2/c1-20(2)9-12-5-3-6-13(17(12)27-20)16(26)14-7-4-8-25(14)19-15-18(22-10-21-15)23-11-24-19/h3,5-6,10-11,14,16,26H,4,7-9H2,1-2H3,(H,21,22,23,24)/t14-,16?/m1/s1
InChIKeyHXNSEYSHYWWLKP-IURRXHLWSA-N
MW365.44 g/mol
LogP2.77
Rot. Bonds3

About (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol

(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol (PubChem CID 135285007) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol
PubChem CID135285007
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol
SMILESCC1(C)Cc2cccc(C(O)[C@H]3CCCN3c3ncnc4nc[nH]c34)c2O1
InChIInChI=1S/C20H23N5O2/c1-20(2)9-12-5-3-6-13(17(12)27-20)16(26)14-7-4-8-25(14)19-15-18(22-10-21-15)23-11-24-19/h3,5-6,10-11,14,16,26H,4,7-9H2,1-2H3,(H,21,22,23,24)/t14-,16?/m1/s1
InChIKeyHXNSEYSHYWWLKP-IURRXHLWSA-N
XLogP2.77
TPSA87.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[2-(1-naphthalen-1-yloxyethyl)pyrrolidin-1-yl]-7H-purine
CID 123696018
6-(2-phenylpyrrolidin-1-yl)-7H-purine
CID 172882054
6-(2-methylpiperidin-1-yl)-7H-purine
CID 131955162
N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]propan-2-amine
CID 55090578
6-[2-[(4-chlorophenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 67314760
6-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-7H-purine
CID 94145823
6-[(2S)-2-[(2-methylphenoxy)methyl]pyrrolidin-1-yl]-7H-purine
CID 68708911
ethane;3-fluoro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
CID 143922892
N-(2-fluorophenyl)-1-(7H-purin-6-yl)pyrrolidine-2-carboxamide
CID 67314836
2-chloro-N-[[1-(7H-purin-6-yl)pyrrolidin-2-yl]methyl]aniline
CID 67314434
6-[2-(naphthalen-1-yloxymethyl)pyrrolidin-1-yl]-7H-purine
CID 67446424
6-[(2R)-2-[[(6S)-6-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxymethyl]pyrrolidin-1-yl]-7H-purine
CID 135293861

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol?
The IUPAC name of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol (CID 135285007) is (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol?
The canonical SMILES for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol is CC1(C)Cc2cccc(C(O)[C@H]3CCCN3c3ncnc4nc[nH]c34)c2O1.
What is the InChIKey of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol?
The InChIKey is HXNSEYSHYWWLKP-IURRXHLWSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2)9-12-5-3-6-13(17(12)27-20)16(26)14-7-4-8-25(14)19-15-18(22-10-21-15)23-11-24-19/h3,5-6,10-11,14,16,26H,4,7-9H2,1-2H3,(H,21,22,23,24)/t14-,16?/m1/s1.
What are the key properties of (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol?
(2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol has a molecular weight of 365.44 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3H-1-benzofuran-7-yl)-[(2R)-1-(7H-purin-6-yl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 135285007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).