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

C27H26N6O2 — CID 118537593

IUPAC5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C27H26N6O2/c28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t22-/m1/s1
InChIKeyRMHDYFFXPZPFPN-JOCHJYFZSA-N
MW466.55 g/mol
LogP3.74
Rot. Bonds5

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

5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537593) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537593
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1
InChIInChI=1S/C27H26N6O2/c28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t22-/m1/s1
InChIKeyRMHDYFFXPZPFPN-JOCHJYFZSA-N
XLogP3.74
TPSA99.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.74
H-Bond Donors ≤ 52
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 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 118537593) is 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1.
What is the InChIKey of 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is RMHDYFFXPZPFPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H26N6O2/c28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t22-/m1/s1.
What are the key properties of 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 466.55 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).