(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C₂₉H₃₂FN₉O₃ — CID 155211186

About (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 155211186) has the molecular formula C₂₉H₃₂FN₉O₃ and a molecular weight of 573.63 g/mol. Its IUPAC name is (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 155211186
• Molecular Formula: C₂₉H₃₂FN₉O₃
• Molecular Weight: 573.63 g/mol
• Exact Mass: 573.26
• IUPAC Name: (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: Cc1ccc2cnn(C)c2c1-c1ncc2c(N3CCN(C(=O)O)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F
• InChI: InChI=1S/C29H32FN9O3/c1-17-6-7-18-13-33-37(3)26(18)22(17)25-23(30)24-21(14-32-25)27(35-28(34-24)42-16-20-5-4-10-36(20)2)38-11-12-39(29(40)41)19(15-38)8-9-31/h6-7,13-14,19-20H,4-5,8,10-12,15-16H2,1-3H3,(H,40,41)/t19-,20-/m0/s1
• InChIKey: QSEPPEYVCRUOPQ-PMACEKPBSA-N
• XLogP: 3.58
• TPSA: 136.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.63
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 155211186) is (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is Cc1ccc2cnn(C)c2c1-c1ncc2c(N3CCN(C(=O)O)[C@@H](CC#N)C3)nc(OC[C@@H]3CCCN3C)nc2c1F.

What is the InChIKey of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is QSEPPEYVCRUOPQ-PMACEKPBSA-N. The full InChI is InChI=1S/C29H32FN9O3/c1-17-6-7-18-13-33-37(3)26(18)22(17)25-23(30)24-21(14-32-25)27(35-28(34-24)42-16-20-5-4-10-36(20)2)38-11-12-39(29(40)41)19(15-38)8-9-31/h6-7,13-14,19-20H,4-5,8,10-12,15-16H2,1-3H3,(H,40,41)/t19-,20-/m0/s1.

What are the key properties of (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

(2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 573.63 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(cyanomethyl)-4-[7-(1,6-dimethylindazol-7-yl)-8-fluoro-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 155211186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155211186 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.