4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

C21H25N5O2 — CID 66924315

IUPAC4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#CCCOC12CC3CC(C1)C(Nc1c(C(N)=O)cnc4[nH]ccc14)C(C3)C2
InChIInChI=1S/C21H25N5O2/c22-3-1-5-28-21-8-12-6-13(9-21)17(14(7-12)10-21)26-18-15-2-4-24-20(15)25-11-16(18)19(23)27/h2,4,11-14,17H,1,5-10H2,(H2,23,27)(H2,24,25,26)
InChIKeyUMCMBGHPHGSUPO-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.95
Rot. Bonds6

About 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide

4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (PubChem CID 66924315) has the molecular formula C21H25N5O2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
PubChem CID66924315
Molecular FormulaC21H25N5O2
Molecular Weight379.46 g/mol
Exact Mass379.20
IUPAC Name4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
SMILESN#CCCOC12CC3CC(C1)C(Nc1c(C(N)=O)cnc4[nH]ccc14)C(C3)C2
InChIInChI=1S/C21H25N5O2/c22-3-1-5-28-21-8-12-6-13(9-21)17(14(7-12)10-21)26-18-15-2-4-24-20(15)25-11-16(18)19(23)27/h2,4,11-14,17H,1,5-10H2,(H2,23,27)(H2,24,25,26)
InChIKeyUMCMBGHPHGSUPO-UHFFFAOYSA-N
XLogP2.95
TPSA116.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide 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

4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide;hydrochloride
CID 67998252
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-6-(pyrazin-2-ylamino)pyridine-3-carboxamide
CID 77274405
methyl 4-[(5-methyl-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 157468591
[(Z)-1-aminoethylideneamino] 4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 87206460
benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
CID 58146771
4-[(5-hydroxy-2-tricyclo[3.3.0.03,7]octanyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155177696
N-[(4-cyanophenyl)methyl]-4-[(5-hydroxy-2-adamantyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792178
4-[(4-hydroxycyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67278172
4-[(5-hydroxy-2-adamantyl)amino]-N-phenyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 70792279
4-[[(1R,3R)-3-(hydroxymethyl)cyclohexyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291978
4-[[1-(2-cyanoacetyl)piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277273
4-[[(3R)-1-(2-cyanoacetyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 67277160

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The IUPAC name of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide (CID 66924315) is 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The canonical SMILES for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is N#CCCOC12CC3CC(C1)C(Nc1c(C(N)=O)cnc4[nH]ccc14)C(C3)C2.
What is the InChIKey of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
The InChIKey is UMCMBGHPHGSUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2/c22-3-1-5-28-21-8-12-6-13(9-21)17(14(7-12)10-21)26-18-15-2-4-24-20(15)25-11-16(18)19(23)27/h2,4,11-14,17H,1,5-10H2,(H2,23,27)(H2,24,25,26).
What are the key properties of 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide?
4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide has a molecular weight of 379.46 g/mol, XLogP of 2.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide is sourced from PubChem (CID 66924315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).