N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide

C27H36N6O4 — CID 166549902

About N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide

N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide (PubChem CID 166549902) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide.

Molecular Properties

• Compound Name: N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
• PubChem CID: 166549902
• Molecular Formula: C27H36N6O4
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide
• SMILES: CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCCCNC(C)=O)c4cn3)n2)C[C@H]1O
• InChI: InChI=1S/C27H36N6O4/c1-17(2)19-6-7-23(37-13-5-10-28-18(3)34)21-15-30-26(14-20(19)21)31-25-8-11-29-27(32-25)33-12-9-24(36-4)22(35)16-33/h6-8,11,14-15,17,22,24,35H,5,9-10,12-13,16H2,1-4H3,(H,28,34)(H,29,30,31,32)/t22-,24-/m1/s1
• InChIKey: ZADOICRRZOMMGE-ISKFKSNPSA-N
• XLogP: 3.38
• TPSA: 121.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	3.38
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 N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide?

The IUPAC name of N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide (CID 166549902) is N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide.

What is the SMILES notation for N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide?

The canonical SMILES for N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide is CO[C@@H]1CCN(c2nccc(Nc3cc4c(C(C)C)ccc(OCCCNC(C)=O)c4cn3)n2)C[C@H]1O.

What is the InChIKey of N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide?

The InChIKey is ZADOICRRZOMMGE-ISKFKSNPSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-17(2)19-6-7-23(37-13-5-10-28-18(3)34)21-15-30-26(14-20(19)21)31-25-8-11-29-27(32-25)33-12-9-24(36-4)22(35)16-33/h6-8,11,14-15,17,22,24,35H,5,9-10,12-13,16H2,1-4H3,(H,28,34)(H,29,30,31,32)/t22-,24-/m1/s1.

What are the key properties of N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide?

N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide has a molecular weight of 508.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[[2-[(3R,4R)-3-hydroxy-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-5-propan-2-ylisoquinolin-8-yl]oxypropyl]acetamide is sourced from PubChem (CID 166549902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).