4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

C27H24N8O2 — CID 172695000

About 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide

4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (PubChem CID 172695000) has the molecular formula C27H24N8O2 and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
• PubChem CID: 172695000
• Molecular Formula: C27H24N8O2
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.20
• IUPAC Name: 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide
• SMILES: COCc1ccc(NC(=O)c2nc(N)c3c(C4(C)CC4)c(C#Cc4cn5ncccc5n4)[nH]c3n2)cc1
• InChI: InChI=1S/C27H24N8O2/c1-27(11-12-27)22-19(10-9-18-14-35-20(30-18)4-3-13-29-35)32-24-21(22)23(28)33-25(34-24)26(36)31-17-7-5-16(6-8-17)15-37-2/h3-8,13-14H,11-12,15H2,1-2H3,(H,31,36)(H3,28,32,33,34)
• InChIKey: CEWABENVNXVJJU-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 136.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?

The IUPAC name of 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide (CID 172695000) is 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide.

What is the SMILES notation for 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?

The canonical SMILES for 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is COCc1ccc(NC(=O)c2nc(N)c3c(C4(C)CC4)c(C#Cc4cn5ncccc5n4)[nH]c3n2)cc1.

What is the InChIKey of 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?

The InChIKey is CEWABENVNXVJJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N8O2/c1-27(11-12-27)22-19(10-9-18-14-35-20(30-18)4-3-13-29-35)32-24-21(22)23(28)33-25(34-24)26(36)31-17-7-5-16(6-8-17)15-37-2/h3-8,13-14H,11-12,15H2,1-2H3,(H,31,36)(H3,28,32,33,34).

What are the key properties of 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide?

4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide has a molecular weight of 492.54 g/mol, XLogP of 3.43, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(2-imidazo[1,2-b]pyridazin-2-ylethynyl)-N-[4-(methoxymethyl)phenyl]-5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidine-2-carboxamide is sourced from PubChem (CID 172695000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).