(2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

C29H27ClF2N8O3 — CID 155211202

About (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid

(2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 155211202) has the molecular formula C29H27ClF2N8O3 and a molecular weight of 609.04 g/mol. Its IUPAC name is (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• PubChem CID: 155211202
• Molecular Formula: C29H27ClF2N8O3
• Molecular Weight: 609.04 g/mol
• Exact Mass: 608.19
• IUPAC Name: (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid
• SMILES: CN1C[C@H](F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1
• InChI: InChI=1S/C29H27ClF2N8O3/c1-38-13-17(31)9-19(38)15-43-28-36-26-21(27(37-28)39-7-8-40(29(41)42)18(14-39)5-6-33)12-35-25(24(26)32)20-11-34-10-16-3-2-4-22(30)23(16)20/h2-4,10-12,17-19H,5,7-9,13-15H2,1H3,(H,41,42)/t17-,18+,19+/m1/s1
• InChIKey: ZCRYDOHPPAAFLX-QYZOEREBSA-N
• XLogP: 4.54
• TPSA: 131.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.04
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The IUPAC name of (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 155211202) is (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is CN1C[C@H](F)C[C@H]1COc1nc(N2CCN(C(=O)O)[C@@H](CC#N)C2)c2cnc(-c3cncc4cccc(Cl)c34)c(F)c2n1.

What is the InChIKey of (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

The InChIKey is ZCRYDOHPPAAFLX-QYZOEREBSA-N. The full InChI is InChI=1S/C29H27ClF2N8O3/c1-38-13-17(31)9-19(38)15-43-28-36-26-21(27(37-28)39-7-8-40(29(41)42)18(14-39)5-6-33)12-35-25(24(26)32)20-11-34-10-16-3-2-4-22(30)23(16)20/h2-4,10-12,17-19H,5,7-9,13-15H2,1H3,(H,41,42)/t17-,18+,19+/m1/s1.

What are the key properties of (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid?

(2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 609.04 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[7-(5-chloroisoquinolin-4-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 155211202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).