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

C27H33N7O2S — CID 177373249

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

[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone (PubChem CID 177373249) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
• PubChem CID: 177373249
• Molecular Formula: C27H33N7O2S
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.24
• IUPAC Name: [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone
• SMILES: O=C(c1cc(NC2CCN(c3nccs3)CC2)ncn1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1
• InChI: InChI=1S/C27H33N7O2S/c35-24-17-34(13-8-23(24)33-10-5-19-3-1-2-4-20(19)16-33)26(36)22-15-25(30-18-29-22)31-21-6-11-32(12-7-21)27-28-9-14-37-27/h1-4,9,14-15,18,21,23-24,35H,5-8,10-13,16-17H2,(H,29,30,31)/t23-,24-/m1/s1
• InChIKey: NZBOOKOVJFAGBO-DNQXCXABSA-N
• XLogP: 2.65
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone (CID 177373249) is [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone.

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

The canonical SMILES for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone is O=C(c1cc(NC2CCN(c3nccs3)CC2)ncn1)N1CC[C@@H](N2CCc3ccccc3C2)[C@H](O)C1.

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

The InChIKey is NZBOOKOVJFAGBO-DNQXCXABSA-N. The full InChI is InChI=1S/C27H33N7O2S/c35-24-17-34(13-8-23(24)33-10-5-19-3-1-2-4-20(19)16-33)26(36)22-15-25(30-18-29-22)31-21-6-11-32(12-7-21)27-28-9-14-37-27/h1-4,9,14-15,18,21,23-24,35H,5-8,10-13,16-17H2,(H,29,30,31)/t23-,24-/m1/s1.

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

[(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone has a molecular weight of 519.68 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4R)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypiperidin-1-yl]-[6-[[1-(1,3-thiazol-2-yl)piperidin-4-yl]amino]pyrimidin-4-yl]methanone is sourced from PubChem (CID 177373249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).