2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

C26H32N6O5S — CID 145195064

About 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one

2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (PubChem CID 145195064) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

• Compound Name: 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• PubChem CID: 145195064
• Molecular Formula: C26H32N6O5S
• Molecular Weight: 540.65 g/mol
• Exact Mass: 540.22
• IUPAC Name: 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one
• SMILES: Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cc2n(c1)CCN(C(CO)c1cccc(O)c1)C2=O
• InChI: InChI=1S/C26H32N6O5S/c1-17-14-27-26(28-20-6-8-31(9-7-20)38(2,36)37)29-24(17)19-13-22-25(35)32(11-10-30(22)15-19)23(16-33)18-4-3-5-21(34)12-18/h3-5,12-15,20,23,33-34H,6-11,16H2,1-2H3,(H,27,28,29)
• InChIKey: GKIZKCVQDKQRKU-UHFFFAOYSA-N
• XLogP: 1.98
• TPSA: 140.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.65
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The IUPAC name of 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one (CID 145195064) is 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one.

What is the SMILES notation for 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The canonical SMILES for 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is Cc1cnc(NC2CCN(S(C)(=O)=O)CC2)nc1-c1cc2n(c1)CCN(C(CO)c1cccc(O)c1)C2=O.

What is the InChIKey of 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

The InChIKey is GKIZKCVQDKQRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-17-14-27-26(28-20-6-8-31(9-7-20)38(2,36)37)29-24(17)19-13-22-25(35)32(11-10-30(22)15-19)23(16-33)18-4-3-5-21(34)12-18/h3-5,12-15,20,23,33-34H,6-11,16H2,1-2H3,(H,27,28,29).

What are the key properties of 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one?

2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 540.65 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-1-(3-hydroxyphenyl)ethyl]-7-[5-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-3,4-dihydropyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 145195064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).