2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate

C67H85N17O10S3 — CID 158398328

About 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate

2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate (PubChem CID 158398328) has the molecular formula C67H85N17O10S3 and a molecular weight of 1384.73 g/mol. Its IUPAC name is 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate
• PubChem CID: 158398328
• Molecular Formula: C67H85N17O10S3
• Molecular Weight: 1384.73 g/mol
• Exact Mass: 1383.58
• IUPAC Name: 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate
• SMILES: CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(=O)OC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(N)=O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(N)=O)c(C)n1)[C@H]3C(C)C
• InChI: InChI=1S/C23H29N5O4S.2C22H28N6O3S/c1-7-15-10-17-18(11-19(15)33(6,30)31)27-8-9-28(20(13(2)3)21(27)26-17)23-24-12-16(14(4)25-23)22(29)32-5;2*1-6-14-9-16-17(10-18(14)32(5,30)31)27-7-8-28(19(12(2)3)21(27)26-16)22-24-11-15(20(23)29)13(4)25-22/h10-13,20H,7-9H2,1-6H3;2*9-12,19H,6-8H2,1-5H3,(H2,23,29)/t20-;2*19-/m110/s1
• InChIKey: GXUGSCANZGUPOP-IZJZNFFSSA-N
• XLogP: 7.94
• TPSA: 355.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.73
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?

The IUPAC name of 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate (CID 158398328) is 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate.

What is the SMILES notation for 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?

The canonical SMILES for 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate is CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(=O)OC)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(N)=O)c(C)n1)[C@@H]3C(C)C.CCc1cc2nc3n(c2cc1S(C)(=O)=O)CCN(c1ncc(C(N)=O)c(C)n1)[C@H]3C(C)C.

What is the InChIKey of 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?

The InChIKey is GXUGSCANZGUPOP-IZJZNFFSSA-N. The full InChI is InChI=1S/C23H29N5O4S.2C22H28N6O3S/c1-7-15-10-17-18(11-19(15)33(6,30)31)27-8-9-28(20(13(2)3)21(27)26-17)23-24-12-16(14(4)25-23)22(29)32-5;2*1-6-14-9-16-17(10-18(14)32(5,30)31)27-7-8-28(19(12(2)3)21(27)26-16)22-24-11-15(20(23)29)13(4)25-22/h10-13,20H,7-9H2,1-6H3;2*9-12,19H,6-8H2,1-5H3,(H2,23,29)/t20-;2*19-/m110/s1.

What are the key properties of 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate?

2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate has a molecular weight of 1384.73 g/mol, XLogP of 7.94, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;2-[(1S)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxamide;methyl 2-[(1R)-8-ethyl-7-methylsulfonyl-1-propan-2-yl-3,4-dihydro-1H-pyrazino[1,2-a]benzimidazol-2-yl]-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 158398328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).