N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide

C21H22N6O3 — CID 165430633

IUPACN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCCCn1cc(C(=O)Nc2cc(NCCOC)c(C#N)cn2)c2nc(C=O)ccc21
InChIInChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
InChIKeyVENQMPULOCFARJ-UHFFFAOYSA-N
MW406.45 g/mol
LogP2.84
Rot. Bonds9

About N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide

N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide (PubChem CID 165430633) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide
PubChem CID165430633
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC NameN-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide
SMILESCCCn1cc(C(=O)Nc2cc(NCCOC)c(C#N)cn2)c2nc(C=O)ccc21
InChIInChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29)
InChIKeyVENQMPULOCFARJ-UHFFFAOYSA-N
XLogP2.84
TPSA121.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-(2-morpholin-4-ylethyl)pyrrolo[3,2-b]pyridine-3-carboxamide
CID 165430635
2-(2,6-Difluorophenyl)-4-[(5-morpholin-4-yl-2-pyridinyl)amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341329
3-Fluoro-2-[4-[(5-morpholin-4-yl-2-pyridinyl)amino]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 118341385
2-(2,6-Difluorophenyl)-4-[[5-(morpholine-4-carbonyl)-2-pyridinyl]amino]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 118341389
6-[[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]-N-ethylpyridine-3-carboxamide
CID 118341756
5-methyl-N-pyridin-2-yl-1H-pyrrolo[2,3-c]pyridine-7-carboxamide
CID 71453150
3-Cyano-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 10915350
5-(N-[2-pyridinecarbonyl]amino)-3-(1-methylpiperidin-4-yl)pyrrolo[3,2-b]pyridine
CID 11110452
4-Cyano-N-[3-(1-methyl-piperidin-4-yl)-1H-pyrrolo[3,2-b]pyridin-5-yl]-benzamide
CID 11824522
N-butyl-2-(3-cyanobenzamido)-3-(3-methoxypropyl)-3H-imidazo[4,5-b]pyridine-6-carboxamide
CID 16062294
3-cyano-N-(6-(piperidine-1-carbonyl)-3-(pyridin-4-ylmethyl)-3H-imidazo[4,5-b]pyridin-2-yl)benzamide
CID 52940825
2-(3-cyanobenzamido)-N-ethyl-3-(3-methoxypropyl)-N-methyl-3H-imidazo[4,5-b]pyridine-6-carboxamide
CID 52940875

Frequently Asked Questions

What is the IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide?
The IUPAC name of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide (CID 165430633) is N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide is CCCn1cc(C(=O)Nc2cc(NCCOC)c(C#N)cn2)c2nc(C=O)ccc21.
What is the InChIKey of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide?
The InChIKey is VENQMPULOCFARJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-3-7-27-12-16(20-18(27)5-4-15(13-28)25-20)21(29)26-19-9-17(23-6-8-30-2)14(10-22)11-24-19/h4-5,9,11-13H,3,6-8H2,1-2H3,(H2,23,24,26,29).
What are the key properties of N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide?
N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 2.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-cyano-4-(2-methoxyethylamino)-2-pyridinyl]-5-formyl-1-propylpyrrolo[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 165430633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).