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

C28H25N7O2 — CID 134164165

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

4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 134164165) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 134164165
• Molecular Formula: C28H25N7O2
• Molecular Weight: 491.56 g/mol
• Exact Mass: 491.21
• IUPAC Name: 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
• SMILES: COCc1ccc(NC(=O)c2c(C#Cc3cnc4ccccn34)n(C3(C)CC3)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H25N7O2/c1-28(12-13-28)35-21(11-10-20-15-30-22-5-3-4-14-34(20)22)23(24-25(29)31-17-32-26(24)35)27(36)33-19-8-6-18(7-9-19)16-37-2/h3-9,14-15,17H,12-13,16H2,1-2H3,(H,33,36)(H2,29,31,32)
• InChIKey: ZCOHTTBWJKQIKO-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 112.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.56
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
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-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 134164165) is 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is COCc1ccc(NC(=O)c2c(C#Cc3cnc4ccccn34)n(C3(C)CC3)c3ncnc(N)c23)cc1.

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

The InChIKey is ZCOHTTBWJKQIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-28(12-13-28)35-21(11-10-20-15-30-22-5-3-4-14-34(20)22)23(24-25(29)31-17-32-26(24)35)27(36)33-19-8-6-18(7-9-19)16-37-2/h3-9,14-15,17H,12-13,16H2,1-2H3,(H,33,36)(H2,29,31,32).

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

4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 491.56 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-(2-imidazo[1,2-a]pyridin-3-ylethynyl)-N-[4-(methoxymethyl)phenyl]-7-(1-methylcyclopropyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 134164165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).