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

C31H41N7O5 — CID 166672289

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

6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (PubChem CID 166672289) has the molecular formula C31H41N7O5 and a molecular weight of 591.71 g/mol. Its IUPAC name is 6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

Molecular Properties

• Compound Name: 6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• PubChem CID: 166672289
• Molecular Formula: C31H41N7O5
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.32
• IUPAC Name: 6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide
• SMILES: CC(=O)N1CC(Nc2cc(C(=O)NCC(O)CN3CCc4cc(OCc5ocnc5C)ccc4C3)nc(C(C)(C)C)n2)C1
• InChI: InChI=1S/C31H41N7O5/c1-19-27(43-18-33-19)17-42-25-7-6-22-13-37(9-8-21(22)10-25)16-24(40)12-32-29(41)26-11-28(36-30(35-26)31(3,4)5)34-23-14-38(15-23)20(2)39/h6-7,10-11,18,23-24,40H,8-9,12-17H2,1-5H3,(H,32,41)(H,34,35,36)
• InChIKey: ITIQMROJKGHBCO-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 145.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	2.44
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]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide?

The IUPAC name of 6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide (CID 166672289) is 6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide.

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

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

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

The InChIKey is ITIQMROJKGHBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N7O5/c1-19-27(43-18-33-19)17-42-25-7-6-22-13-37(9-8-21(22)10-25)16-24(40)12-32-29(41)26-11-28(36-30(35-26)31(3,4)5)34-23-14-38(15-23)20(2)39/h6-7,10-11,18,23-24,40H,8-9,12-17H2,1-5H3,(H,32,41)(H,34,35,36).

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

6-[(1-acetylazetidin-3-yl)amino]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide has a molecular weight of 591.71 g/mol, XLogP of 2.44, 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]-2-tert-butyl-N-[2-hydroxy-3-[6-[(4-methyl-1,3-oxazol-5-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 166672289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).