6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide

C27H26N6O2 — CID 138634388

About 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide

6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 138634388) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
• PubChem CID: 138634388
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide
• SMILES: N#Cc1ccc(Nc2ccc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3c2)cc1
• InChI: InChI=1S/C27H26N6O2/c28-13-19-5-7-22(8-6-19)30-23-9-10-26-31-25(18-33(26)16-23)27(35)29-14-24(34)17-32-12-11-20-3-1-2-4-21(20)15-32/h1-10,16,18,24,30,34H,11-12,14-15,17H2,(H,29,35)/t24-/m0/s1
• InChIKey: ZWFOZRNKCZYDJH-DEOSSOPVSA-N
• XLogP: 3.10
• TPSA: 105.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The IUPAC name of 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 138634388) is 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide.

What is the SMILES notation for 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The canonical SMILES for 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is N#Cc1ccc(Nc2ccc3nc(C(=O)NC[C@H](O)CN4CCc5ccccc5C4)cn3c2)cc1.

What is the InChIKey of 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

The InChIKey is ZWFOZRNKCZYDJH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26N6O2/c28-13-19-5-7-22(8-6-19)30-23-9-10-26-31-25(18-33(26)16-23)27(35)29-14-24(34)17-32-12-11-20-3-1-2-4-21(20)15-32/h1-10,16,18,24,30,34H,11-12,14-15,17H2,(H,29,35)/t24-/m0/s1.

What are the key properties of 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide?

6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-cyanoanilino)-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 138634388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).