[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

C27H38N6O3 — CID 166070945

About [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone

[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 166070945) has the molecular formula C27H38N6O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
• PubChem CID: 166070945
• Molecular Formula: C27H38N6O3
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.30
• IUPAC Name: [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone
• SMILES: CN(C)CCOc1nc(NC2CCC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1
• InChI: InChI=1S/C27H38N6O3/c1-31(2)14-15-36-27-29-22(16-25(30-27)28-21-8-5-9-21)26(35)33-13-11-23(24(34)18-33)32-12-10-19-6-3-4-7-20(19)17-32/h3-4,6-7,16,21,23-24,34H,5,8-15,17-18H2,1-2H3,(H,28,29,30)/t23-,24-/m1/s1
• InChIKey: XHFZEVCMYNZMNO-DNQXCXABSA-N
• XLogP: 2.02
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?

The IUPAC name of [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone (CID 166070945) is [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone.

What is the SMILES notation for [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?

The canonical SMILES for [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is CN(C)CCOc1nc(NC2CCC2)cc(C(=O)N2CC[C@@H](N3CCc4ccccc4C3)[C@H](O)C2)n1.

What is the InChIKey of [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?

The InChIKey is XHFZEVCMYNZMNO-DNQXCXABSA-N. The full InChI is InChI=1S/C27H38N6O3/c1-31(2)14-15-36-27-29-22(16-25(30-27)28-21-8-5-9-21)26(35)33-13-11-23(24(34)18-33)32-12-10-19-6-3-4-7-20(19)17-32/h3-4,6-7,16,21,23-24,34H,5,8-15,17-18H2,1-2H3,(H,28,29,30)/t23-,24-/m1/s1.

What are the key properties of [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone?

[6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 494.64 g/mol, XLogP of 2.02, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(cyclobutylamino)-2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 166070945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).