1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

C27H33N7O2 — CID 91607475

About 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 91607475) has the molecular formula C27H33N7O2 and a molecular weight of 487.61 g/mol. Its IUPAC name is 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• PubChem CID: 91607475
• Molecular Formula: C27H33N7O2
• Molecular Weight: 487.61 g/mol
• Exact Mass: 487.27
• IUPAC Name: 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(c2nc(N(C)Cc3cc4ccccc4nc3C)c3cn(C(C)C)c(O)c3n2)CC1
• InChI: InChI=1S/C27H33N7O2/c1-17(2)34-16-22-24(26(34)36)29-27(33-12-10-32(11-13-33)19(4)35)30-25(22)31(5)15-21-14-20-8-6-7-9-23(20)28-18(21)3/h6-9,14,16-17,36H,10-13,15H2,1-5H3
• InChIKey: VTFISRNQGRHTHW-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 91607475) is 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone.

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

The canonical SMILES for 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2nc(N(C)Cc3cc4ccccc4nc3C)c3cn(C(C)C)c(O)c3n2)CC1.

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

The InChIKey is VTFISRNQGRHTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2/c1-17(2)34-16-22-24(26(34)36)29-27(33-12-10-32(11-13-33)19(4)35)30-25(22)31(5)15-21-14-20-8-6-7-9-23(20)28-18(21)3/h6-9,14,16-17,36H,10-13,15H2,1-5H3.

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

1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 487.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-hydroxy-4-[methyl-[(2-methylquinolin-3-yl)methyl]amino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91607475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).