N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide

C20H16N6O — CID 178023481

IUPACN-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
SMILESNc1ncc(C#CCCNC(=O)c2nc3ncccc3[nH]2)c2ccccc12
InChIInChI=1S/C20H16N6O/c21-17-15-8-2-1-7-14(15)13(12-24-17)6-3-4-10-23-20(27)19-25-16-9-5-11-22-18(16)26-19/h1-2,5,7-9,11-12H,4,10H2,(H2,21,24)(H,23,27)(H,22,25,26)
InChIKeyBNBRBYIGDPRQPS-UHFFFAOYSA-N
MW356.39 g/mol
LogP2.26
Rot. Bonds3

About N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide

N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide (PubChem CID 178023481) has the molecular formula C20H16N6O and a molecular weight of 356.39 g/mol. Its IUPAC name is N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
PubChem CID178023481
Molecular FormulaC20H16N6O
Molecular Weight356.39 g/mol
Exact Mass356.14
IUPAC NameN-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
SMILESNc1ncc(C#CCCNC(=O)c2nc3ncccc3[nH]2)c2ccccc12
InChIInChI=1S/C20H16N6O/c21-17-15-8-2-1-7-14(15)13(12-24-17)6-3-4-10-23-20(27)19-25-16-9-5-11-22-18(16)26-19/h1-2,5,7-9,11-12H,4,10H2,(H2,21,24)(H,23,27)(H,22,25,26)
InChIKeyBNBRBYIGDPRQPS-UHFFFAOYSA-N
XLogP2.26
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-isoquinolin-4-ylbut-3-ynyl)-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178024083
N-[(E,2S)-5-(6-amino-4,5-dimethoxy-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178023775
4-(1H-imidazo[4,5-b]pyridin-2-yl)benzohydrazide
CID 138857529
benzyl N-(4-quinolin-5-ylbut-3-ynyl)carbamate
CID 170462744
N-[2-(pyridin-3-ylamino)ethyl]-1H-benzimidazole-2-carboxamide
CID 56711500
1-amino-N-[2-(1H-imidazol-2-yl)ethyl]isoquinoline-4-carboxamide
CID 106772922
1H-imidazo[4,5-b]pyridine-2-carbothioamide
CID 86130577
1-amino-N-(2-methoxyethyl)isoquinoline-4-carboxamide
CID 106770080
N-[4-[4-(3-chloro-2-methylphenyl)piperazin-1-yl]butyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 143226899
1H-imidazo[4,5-b]pyridin-2-amine;methanesulfonic acid
CID 87607314
2-[(1-aminoisoquinoline-4-carbonyl)amino]ethyl carbamate
CID 106772640
N-[(E,2S)-5-(6-amino-4-fluoro-3-pyridinyl)pent-4-en-2-yl]-1H-imidazo[4,5-b]pyridine-2-carboxamide
CID 178024052

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The IUPAC name of N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide (CID 178023481) is N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide is Nc1ncc(C#CCCNC(=O)c2nc3ncccc3[nH]2)c2ccccc12.
What is the InChIKey of N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide?
The InChIKey is BNBRBYIGDPRQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O/c21-17-15-8-2-1-7-14(15)13(12-24-17)6-3-4-10-23-20(27)19-25-16-9-5-11-22-18(16)26-19/h1-2,5,7-9,11-12H,4,10H2,(H2,21,24)(H,23,27)(H,22,25,26).
What are the key properties of N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide?
N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide has a molecular weight of 356.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-aminoisoquinolin-4-yl)but-3-ynyl]-1H-imidazo[4,5-b]pyridine-2-carboxamide is sourced from PubChem (CID 178023481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).