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

C27H33N7O5 — CID 166672225

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

6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 166672225) has the molecular formula C27H33N7O5 and a molecular weight of 535.61 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 166672225
• Molecular Formula: C27H33N7O5
• Molecular Weight: 535.61 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ncn2)C1
• InChI: InChI=1S/C27H33N7O5/c1-17-23-5-6-33(10-19(23)3-4-25(17)38-14-22-9-28-16-39-22)13-21(36)8-29-27(37)24-7-26(31-15-30-24)32-20-11-34(12-20)18(2)35/h3-4,7,9,15-16,20-21,36H,5-6,8,10-14H2,1-2H3,(H,29,37)(H,30,31,32)
• InChIKey: SIFQDUKMZSBKGR-UHFFFAOYSA-N
• XLogP: 1.14
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.61
LogP ≤ 5	1.14
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-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 166672225) is 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

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

The canonical SMILES for 6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is CC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4c(ccc(OCc5cnco5)c4C)C3)ncn2)C1.

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

The InChIKey is SIFQDUKMZSBKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O5/c1-17-23-5-6-33(10-19(23)3-4-25(17)38-14-22-9-28-16-39-22)13-21(36)8-29-27(37)24-7-26(31-15-30-24)32-20-11-34(12-20)18(2)35/h3-4,7,9,15-16,20-21,36H,5-6,8,10-14H2,1-2H3,(H,29,37)(H,30,31,32).

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

6-[(1-acetylazetidin-3-yl)amino]-N-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 535.61 g/mol, XLogP of 1.14, 10 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-[2-hydroxy-3-[5-methyl-6-(1,3-oxazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166672225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).