1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one

C37H49N7O2 — CID 162484551

About 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one

1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one (PubChem CID 162484551) has the molecular formula C37H49N7O2 and a molecular weight of 623.85 g/mol. Its IUPAC name is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one.

Molecular Properties

• Compound Name: 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
• PubChem CID: 162484551
• Molecular Formula: C37H49N7O2
• Molecular Weight: 623.85 g/mol
• Exact Mass: 623.39
• IUPAC Name: 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one
• SMILES: COc1ncc(-c2cnc(C(C(=O)CCC(C)(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1
• InChI: InChI=1S/C37H49N7O2/c1-23-14-16-38-33(23)34-27(37(5,6)7)20-41-31(44-34)17-24-9-11-25(12-10-24)32(30(45)13-15-36(2,3)4)29-22-39-28(21-40-29)26-18-42-35(46-8)43-19-26/h14,18-22,24-25,32H,9-13,15-17H2,1-8H3
• InChIKey: FCWVZKUVBTYESH-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 116.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.85
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?

The IUPAC name of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one (CID 162484551) is 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one.

What is the SMILES notation for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?

The canonical SMILES for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one is COc1ncc(-c2cnc(C(C(=O)CCC(C)(C)C)C3CCC(Cc4ncc(C(C)(C)C)c(C5=NCC=C5C)n4)CC3)cn2)cn1.

What is the InChIKey of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?

The InChIKey is FCWVZKUVBTYESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O2/c1-23-14-16-38-33(23)34-27(37(5,6)7)20-41-31(44-34)17-24-9-11-25(12-10-24)32(30(45)13-15-36(2,3)4)29-22-39-28(21-40-29)26-18-42-35(46-8)43-19-26/h14,18-22,24-25,32H,9-13,15-17H2,1-8H3.

What are the key properties of 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one?

1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one has a molecular weight of 623.85 g/mol, XLogP of 7.31, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[5-tert-butyl-4-(4-methyl-2H-pyrrol-5-yl)pyrimidin-2-yl]methyl]cyclohexyl]-1-[5-(2-methoxypyrimidin-5-yl)pyrazin-2-yl]-5,5-dimethylhexan-2-one is sourced from PubChem (CID 162484551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).