5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile

C23H24N6O — CID 123782105

IUPAC5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILES[H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1
InChIInChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+
InChIKeyGPGMKYQVLJHHOU-KOZSXFMUSA-N
MW400.49 g/mol
LogP3.37
Rot. Bonds6

About 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile

5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile (PubChem CID 123782105) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile.

Molecular Properties

Compound Name5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
PubChem CID123782105
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile
SMILES[H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1
InChIInChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+
InChIKeyGPGMKYQVLJHHOU-KOZSXFMUSA-N
XLogP3.37
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

PF-06447475
CID 72706840
6-Azanyl-4-(3-Methylphenyl)-1~{h}-Pyrrolo[2,3-B]pyridine-3-Carbonitrile
CID 86287744
1-methyl-4-(4-morpholin-4-yl-7H-pyrrolo(2,3-d)pyrimidin-5-yl)pyrrole-2-carbonitrile
CID 89915073
3-{4-[(2r)-2-(5-Methyl-1,2,4-Oxadiazol-3-Yl)morpholin-4-Yl]-7h-Pyrrolo[2,3-D]pyrimidin-5-Yl}benzonitrile
CID 91623338
3-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzonitrile
CID 162645229
3-(4-Phenethyl-piperidin-1-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 21462964
3-(1-(naphthalen-1-ylmethyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 44413414
N-(2-methyl-4-(2-morpholinoethyl)phenyl)-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine
CID 44416019
12-[4-(Morpholin-4-ylmethyl)phenyl]-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44545824
12-(4-Morpholin-4-ylphenyl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44545897
2-fluoro-3-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)benzonitrile
CID 72706006
3-[4-[(3R)-3-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]benzonitrile
CID 72706157

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The IUPAC name of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile (CID 123782105) is 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile.
What is the SMILES notation for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The canonical SMILES for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile is [H]/N=C/C(/C=N/C)c1cnc2[nH]cc(-c3ccc(CN4CCOCC4)c(C#N)c3)c2c1.
What is the InChIKey of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
The InChIKey is GPGMKYQVLJHHOU-KOZSXFMUSA-N. The full InChI is InChI=1S/C23H24N6O/c1-26-12-20(11-25)19-9-21-22(14-28-23(21)27-13-19)16-2-3-17(18(8-16)10-24)15-29-4-6-30-7-5-29/h2-3,8-9,11-14,20,25H,4-7,15H2,1H3,(H,27,28)/b25-11+,26-12+.
What are the key properties of 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile?
5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1-imino-3-methyliminopropan-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-(morpholin-4-ylmethyl)benzonitrile is sourced from PubChem (CID 123782105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).