2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

C28H27N7O4 — CID 118537710

IUPAC2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C28H27N7O4/c29-14-20-13-19(3-6-23(20)39-22-7-8-35(15-22)24(37)16-36)25-26-28(31-17-30-25)33-27(32-26)18-1-4-21(5-2-18)34-9-11-38-12-10-34/h1-6,13,17,22,36H,7-12,15-16H2,(H,30,31,32,33)/t22-/m1/s1
InChIKeyRQNWDTPILKVEBB-JOCHJYFZSA-N
MW525.57 g/mol
LogP2.37
Rot. Bonds6

About 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile

2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (PubChem CID 118537710) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
PubChem CID118537710
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESN#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCN(C(=O)CO)C1
InChIInChI=1S/C28H27N7O4/c29-14-20-13-19(3-6-23(20)39-22-7-8-35(15-22)24(37)16-36)25-26-28(31-17-30-25)33-27(32-26)18-1-4-21(5-2-18)34-9-11-38-12-10-34/h1-6,13,17,22,36H,7-12,15-16H2,(H,30,31,32,33)/t22-/m1/s1
InChIKeyRQNWDTPILKVEBB-JOCHJYFZSA-N
XLogP2.37
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (CID 118537710) is 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is N#Cc1cc(-c2ncnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCN(C(=O)CO)C1.
What is the InChIKey of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The InChIKey is RQNWDTPILKVEBB-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H27N7O4/c29-14-20-13-19(3-6-23(20)39-22-7-8-35(15-22)24(37)16-36)25-26-28(31-17-30-25)33-27(32-26)18-1-4-21(5-2-18)34-9-11-38-12-10-34/h1-6,13,17,22,36H,7-12,15-16H2,(H,30,31,32,33)/t22-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile has a molecular weight of 525.57 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).