2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

C29H28N6O4 — CID 118537640

IUPAC2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)C1
InChIInChI=1S/C29H28N6O4/c30-16-21-15-20(3-6-25(21)39-23-8-10-35(17-23)26(37)18-36)24-7-9-31-29-27(24)32-28(33-29)19-1-4-22(5-2-19)34-11-13-38-14-12-34/h1-7,9,15,23,36H,8,10-14,17-18H2,(H,31,32,33)
InChIKeyTZZMPSWHENHNOS-UHFFFAOYSA-N
MW524.58 g/mol
LogP2.97
Rot. Bonds6

About 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile (PubChem CID 118537640) has the molecular formula C29H28N6O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
PubChem CID118537640
Molecular FormulaC29H28N6O4
Molecular Weight524.58 g/mol
Exact Mass524.22
IUPAC Name2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)C1
InChIInChI=1S/C29H28N6O4/c30-16-21-15-20(3-6-25(21)39-23-8-10-35(17-23)26(37)18-36)24-7-9-31-29-27(24)32-28(33-29)19-1-4-22(5-2-19)34-11-13-38-14-12-34/h1-7,9,15,23,36H,8,10-14,17-18H2,(H,31,32,33)
InChIKeyTZZMPSWHENHNOS-UHFFFAOYSA-N
XLogP2.97
TPSA127.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-3-yl]oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 118537407
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
2-[(3R)-1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[4-(3-morpholin-4-ylanilino)pyrimidin-2-yl]benzonitrile
CID 121261933
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-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzonitrile
CID 67114489
formaldehyde;2-(1-methylpiperidin-4-yl)oxy-5-[8-(4-morpholin-4-ylphenyl)-7H-purin-6-yl]benzonitrile
CID 144973124
6-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 118537683
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
4-bromopyridine-2,3-diamine;7-chloro-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridine;5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazo[4,5-b]pyridin-7-yl]-2-(oxan-4-yloxy)benzonitrile
CID 157447393
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
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537435

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The IUPAC name of 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) is 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile is N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCN(C(=O)CO)C1.
What is the InChIKey of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The InChIKey is TZZMPSWHENHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O4/c30-16-21-15-20(3-6-25(21)39-23-8-10-35(17-23)26(37)18-36)24-7-9-31-29-27(24)32-28(33-29)19-1-4-22(5-2-19)34-11-13-38-14-12-34/h1-7,9,15,23,36H,8,10-14,17-18H2,(H,31,32,33).
What are the key properties of 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile has a molecular weight of 524.58 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-hydroxyacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 118537640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).