[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone

C26H33F3N6O2 — CID 170207803

About [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone (PubChem CID 170207803) has the molecular formula C26H33F3N6O2 and a molecular weight of 518.58 g/mol. Its IUPAC name is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
• PubChem CID: 170207803
• Molecular Formula: C26H33F3N6O2
• Molecular Weight: 518.58 g/mol
• Exact Mass: 518.26
• IUPAC Name: [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
• SMILES: O=C(c1cc(NC2CCN(CC(F)(F)F)CC2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1
• InChI: InChI=1S/C26H33F3N6O2/c27-26(28,29)16-33-9-6-20(7-10-33)32-24-13-21(30-17-31-24)25(37)35-12-8-22(23(36)15-35)34-11-5-18-3-1-2-4-19(18)14-34/h1-4,13,17,20,22-23,36H,5-12,14-16H2,(H,30,31,32)/t22-,23-/m0/s1
• InChIKey: KYWJOMNYPQYUJB-GOTSBHOMSA-N
• XLogP: 2.55
• TPSA: 84.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.58
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone?

The IUPAC name of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone (CID 170207803) is [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone.

What is the SMILES notation for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone?

The canonical SMILES for [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone is O=C(c1cc(NC2CCN(CC(F)(F)F)CC2)ncn1)N1CC[C@H](N2CCc3ccccc3C2)[C@@H](O)C1.

What is the InChIKey of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone?

The InChIKey is KYWJOMNYPQYUJB-GOTSBHOMSA-N. The full InChI is InChI=1S/C26H33F3N6O2/c27-26(28,29)16-33-9-6-20(7-10-33)32-24-13-21(30-17-31-24)25(37)35-12-8-22(23(36)15-35)34-11-5-18-3-1-2-4-19(18)14-34/h1-4,13,17,20,22-23,36H,5-12,14-16H2,(H,30,31,32)/t22-,23-/m0/s1.

What are the key properties of [(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone?

[(3S,4S)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone has a molecular weight of 518.58 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 7 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]-[6-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 170207803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).