[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone

C25H34N6O4 — CID 177373342

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone (PubChem CID 177373342) has the molecular formula C25H34N6O4 and a molecular weight of 482.59 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone
• PubChem CID: 177373342
• Molecular Formula: C25H34N6O4
• Molecular Weight: 482.59 g/mol
• Exact Mass: 482.26
• IUPAC Name: [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone
• SMILES: CNCCOc1nc(NC2COC2)cc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)[C@@H](O)C2)n1
• InChI: InChI=1S/C25H34N6O4/c1-26-8-11-35-25-28-20(12-23(29-25)27-19-15-34-16-19)24(33)31-10-7-21(22(32)14-31)30-9-6-17-4-2-3-5-18(17)13-30/h2-5,12,19,21-22,26,32H,6-11,13-16H2,1H3,(H,27,28,29)/t21-,22-/m0/s1
• InChIKey: BNCRSWFHQJPLKF-VXKWHMMOSA-N
• XLogP: 0.52
• TPSA: 112.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.59
LogP ≤ 5	0.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?

The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone (CID 177373342) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone.

What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?

The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone is CNCCOc1nc(NC2COC2)cc(C(=O)N2CC[C@H](N3CCc4ccccc4C3)[C@@H](O)C2)n1.

What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?

The InChIKey is BNCRSWFHQJPLKF-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H34N6O4/c1-26-8-11-35-25-28-20(12-23(29-25)27-19-15-34-16-19)24(33)31-10-7-21(22(32)14-31)30-9-6-17-4-2-3-5-18(17)13-30/h2-5,12,19,21-22,26,32H,6-11,13-16H2,1H3,(H,27,28,29)/t21-,22-/m0/s1.

What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone?

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone has a molecular weight of 482.59 g/mol, XLogP of 0.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[2-[2-(methylamino)ethoxy]-6-(oxetan-3-ylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 177373342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).