N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine

C29H29FN8S — CID 177316802

About N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine

N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine (PubChem CID 177316802) has the molecular formula C29H29FN8S and a molecular weight of 540.67 g/mol. Its IUPAC name is N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine.

Molecular Properties

• Compound Name: N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine
• PubChem CID: 177316802
• Molecular Formula: C29H29FN8S
• Molecular Weight: 540.67 g/mol
• Exact Mass: 540.22
• IUPAC Name: N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine
• SMILES: C=CCCN(CCNS)Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccc(F)cn4)nc32)cc1
• InChI: InChI=1S/C29H29FN8S/c1-2-3-16-37(17-15-34-39)19-20-6-9-22(10-7-20)38-28(23-5-4-14-32-27(23)31)36-26-13-12-25(35-29(26)38)24-11-8-21(30)18-33-24/h2,4-14,18,34,39H,1,3,15-17,19H2,(H2,31,32)
• InChIKey: QASBUTSMLIVANH-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 97.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine?

The IUPAC name of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine (CID 177316802) is N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine.

What is the SMILES notation for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine?

The canonical SMILES for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine is C=CCCN(CCNS)Cc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4ccc(F)cn4)nc32)cc1.

What is the InChIKey of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine?

The InChIKey is QASBUTSMLIVANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN8S/c1-2-3-16-37(17-15-34-39)19-20-6-9-22(10-7-20)38-28(23-5-4-14-32-27(23)31)36-26-13-12-25(35-29(26)38)24-11-8-21(30)18-33-24/h2,4-14,18,34,39H,1,3,15-17,19H2,(H2,31,32).

What are the key properties of N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine?

N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine has a molecular weight of 540.67 g/mol, XLogP of 5.08, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[2-(2-amino-3-pyridinyl)-5-(5-fluoro-2-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl-but-3-enylamino]ethyl]thiohydroxylamine is sourced from PubChem (CID 177316802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).