6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide

C30H39N7O5 — CID 159874963

About 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide

6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide (PubChem CID 159874963) has the molecular formula C30H39N7O5 and a molecular weight of 577.69 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
• PubChem CID: 159874963
• Molecular Formula: C30H39N7O5
• Molecular Weight: 577.69 g/mol
• Exact Mass: 577.30
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide
• SMILES: CC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(C(C)C)n2)C1
• InChI: InChI=1S/C30H39N7O5/c1-18(2)29-34-26(10-28(35-29)33-23-13-37(14-23)20(4)38)30(40)31-11-24(39)15-36-8-7-21-9-25(6-5-22(21)12-36)41-16-27-19(3)32-17-42-27/h5-6,9-10,17-18,23-24,39H,7-8,11-16H2,1-4H3,(H,31,40)(H,33,34,35)/t24-/m0/s1
• InChIKey: NJROSTWQWARDIF-DEOSSOPVSA-N
• XLogP: 2.27
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.69
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide (CID 159874963) is 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide.

What is the SMILES notation for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?

The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)NC[C@H](O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(C(C)C)n2)C1.

What is the InChIKey of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?

The InChIKey is NJROSTWQWARDIF-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H39N7O5/c1-18(2)29-34-26(10-28(35-29)33-23-13-37(14-23)20(4)38)30(40)31-11-24(39)15-36-8-7-21-9-25(6-5-22(21)12-36)41-16-27-19(3)32-17-42-27/h5-6,9-10,17-18,23-24,39H,7-8,11-16H2,1-4H3,(H,31,40)(H,33,34,35)/t24-/m0/s1.

What are the key properties of 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide?

6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide has a molecular weight of 577.69 g/mol, XLogP of 2.27, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-acetylazetidin-3-yl)amino]-N-[(2S)-2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]-2-propan-2-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 159874963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).