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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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).