4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

C26H28F3N7O2 — CID 91441076

About 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one

4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (PubChem CID 91441076) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.

Molecular Properties

• Compound Name: 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
• PubChem CID: 91441076
• Molecular Formula: C26H28F3N7O2
• Molecular Weight: 527.55 g/mol
• Exact Mass: 527.23
• IUPAC Name: 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one
• SMILES: CC(C)n1cc2c(N(C)Cc3cc4ccccc4cn3)nc(N3CCN(CC(F)(F)F)C(=O)C3)nc2c1O
• InChI: InChI=1S/C26H28F3N7O2/c1-16(2)36-13-20-22(24(36)38)31-25(34-8-9-35(21(37)14-34)15-26(27,28)29)32-23(20)33(3)12-19-10-17-6-4-5-7-18(17)11-30-19/h4-7,10-11,13,16,38H,8-9,12,14-15H2,1-3H3
• InChIKey: GJQOETNSPOLNRE-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.55
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?

The IUPAC name of 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one (CID 91441076) is 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one.

What is the SMILES notation for 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?

The canonical SMILES for 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is CC(C)n1cc2c(N(C)Cc3cc4ccccc4cn3)nc(N3CCN(CC(F)(F)F)C(=O)C3)nc2c1O.

What is the InChIKey of 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?

The InChIKey is GJQOETNSPOLNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16(2)36-13-20-22(24(36)38)31-25(34-8-9-35(21(37)14-34)15-26(27,28)29)32-23(20)33(3)12-19-10-17-6-4-5-7-18(17)11-30-19/h4-7,10-11,13,16,38H,8-9,12,14-15H2,1-3H3.

What are the key properties of 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one?

4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one has a molecular weight of 527.55 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-hydroxy-4-[isoquinolin-3-ylmethyl(methyl)amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]-1-(2,2,2-trifluoroethyl)piperazin-2-one is sourced from PubChem (CID 91441076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).