2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C32H34N6O3 — CID 118537352

IUPAC2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCN(C)CC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C32H34N6O3/c1-36(2)21-31(39)38-12-10-26(20-38)41-30-8-5-23(17-24(30)19-33)27-9-11-34-32-28(27)18-29(35-32)22-3-6-25(7-4-22)37-13-15-40-16-14-37/h3-9,11,17-18,26H,10,12-16,20-21H2,1-2H3,(H,34,35)
InChIKeyRBZVUJXWMRVFLP-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.15
Rot. Bonds7

About 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537352) has the molecular formula C32H34N6O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537352
Molecular FormulaC32H34N6O3
Molecular Weight550.66 g/mol
Exact Mass550.27
IUPAC Name2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESCN(C)CC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C32H34N6O3/c1-36(2)21-31(39)38-12-10-26(20-38)41-30-8-5-23(17-24(30)19-33)27-9-11-34-32-28(27)18-29(35-32)22-3-6-25(7-4-22)37-13-15-40-16-14-37/h3-9,11,17-18,26H,10,12-16,20-21H2,1-2H3,(H,34,35)
InChIKeyRBZVUJXWMRVFLP-UHFFFAOYSA-N
XLogP4.15
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537352) is 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is CN(C)CC(=O)N1CCC(Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is RBZVUJXWMRVFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O3/c1-36(2)21-31(39)38-12-10-26(20-38)41-30-8-5-23(17-24(30)19-33)27-9-11-34-32-28(27)18-29(35-32)22-3-6-25(7-4-22)37-13-15-40-16-14-37/h3-9,11,17-18,26H,10,12-16,20-21H2,1-2H3,(H,34,35).
What are the key properties of 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 550.66 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).