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

C29H29N7O4 — CID 118537407

IUPAC2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C29H29N7O4/c1-18(37)29(38)36-9-8-23(16-36)40-24-7-4-20(14-21(24)15-30)25-26-28(32-17-31-25)34-27(33-26)19-2-5-22(6-3-19)35-10-12-39-13-11-35/h2-7,14,17-18,23,37H,8-13,16H2,1H3,(H,31,32,33,34)/t18-,23+/m0/s1
InChIKeyGJYMEPWTRTXUKG-FDDCHVKYSA-N
MW539.60 g/mol
LogP2.76
Rot. Bonds6

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

2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (PubChem CID 118537407) has the molecular formula C29H29N7O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
PubChem CID118537407
Molecular FormulaC29H29N7O4
Molecular Weight539.60 g/mol
Exact Mass539.23
IUPAC Name2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
SMILESC[C@H](O)C(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C29H29N7O4/c1-18(37)29(38)36-9-8-23(16-36)40-24-7-4-20(14-21(24)15-30)25-26-28(32-17-31-25)34-27(33-26)19-2-5-22(6-3-19)35-10-12-39-13-11-35/h2-7,14,17-18,23,37H,8-13,16H2,1H3,(H,31,32,33,34)/t18-,23+/m0/s1
InChIKeyGJYMEPWTRTXUKG-FDDCHVKYSA-N
XLogP2.76
TPSA140.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.60
LogP ≤ 52.76
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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Related Compounds

formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
CID 118537640
tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537516
2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 137413194
tert-butyl 4-[2-cyano-4-[8-[4-[2-[2-[[2-cyano-4-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]phenoxy]methyl]cyclopropyl]morpholin-4-yl]phenyl]-7H-purin-6-yl]phenoxy]piperidine-1-carboxylate
CID 137413122
2-(oxan-4-yloxy)-5-[8-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-purin-6-yl]benzonitrile
CID 118537734
2-[4-(2-hydroxypropanoyl)cyclohexyl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-c]pyridin-4-yl]benzonitrile
CID 118552176
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]cyclohexa-2,4-diene-1-carbonitrile
CID 144973121
2-amino-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-2-(oxan-4-yloxy)pyridine-3-carbonitrile
CID 162202010
5-[8-[4-[1-(2,2-difluoroethyl)piperidin-4-yl]phenyl]-7H-purin-6-yl]-2-(1-formylpiperidin-4-yl)oxybenzonitrile
CID 118537348
tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
CID 118537671
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-[4-[4-(7-oxa-2-azaspiro[3.5]nonan-2-yl)anilino]-1,3,5-triazin-2-yl]benzonitrile
CID 118979251

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile (CID 118537407) is 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is C[C@H](O)C(=O)N1CC[C@@H](Oc2ccc(-c3ncnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
The InChIKey is GJYMEPWTRTXUKG-FDDCHVKYSA-N. The full InChI is InChI=1S/C29H29N7O4/c1-18(37)29(38)36-9-8-23(16-36)40-24-7-4-20(14-21(24)15-30)25-26-28(32-17-31-25)34-27(33-26)19-2-5-22(6-3-19)35-10-12-39-13-11-35/h2-7,14,17-18,23,37H,8-13,16H2,1H3,(H,31,32,33,34)/t18-,23+/m0/s1.
What are the key properties of 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile?
2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile has a molecular weight of 539.60 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile is sourced from PubChem (CID 118537407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).