2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

C31H42FN7O4 — CID 175579575

About 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid

2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (PubChem CID 175579575) has the molecular formula C31H42FN7O4 and a molecular weight of 595.72 g/mol. Its IUPAC name is 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• PubChem CID: 175579575
• Molecular Formula: C31H42FN7O4
• Molecular Weight: 595.72 g/mol
• Exact Mass: 595.33
• IUPAC Name: 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
• SMILES: COc1c(F)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)O)C(CC#N)(C(C)(C)C)C2)C1
• InChI: InChI=1S/C31H42FN7O4/c1-30(2,3)31(12-13-33)20-38(16-17-39(31)29(40)41)27-22-11-15-37(25-10-6-9-23(32)26(25)42-5)18-24(22)34-28(35-27)43-19-21-8-7-14-36(21)4/h6,9-10,21H,7-8,11-12,14-20H2,1-5H3,(H,40,41)/t21-,31?/m0/s1
• InChIKey: BXOCKWBQKDXJKT-FEAGIOCNSA-N
• XLogP: 4.16
• TPSA: 118.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.72
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The IUPAC name of 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid (CID 175579575) is 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid.

What is the SMILES notation for 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The canonical SMILES for 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is COc1c(F)cccc1N1CCc2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)O)C(CC#N)(C(C)(C)C)C2)C1.

What is the InChIKey of 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

The InChIKey is BXOCKWBQKDXJKT-FEAGIOCNSA-N. The full InChI is InChI=1S/C31H42FN7O4/c1-30(2,3)31(12-13-33)20-38(16-17-39(31)29(40)41)27-22-11-15-37(25-10-6-9-23(32)26(25)42-5)18-24(22)34-28(35-27)43-19-21-8-7-14-36(21)4/h6,9-10,21H,7-8,11-12,14-20H2,1-5H3,(H,40,41)/t21-,31?/m0/s1.

What are the key properties of 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid?

2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 595.72 g/mol, XLogP of 4.16, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-(cyanomethyl)-4-[7-(3-fluoro-2-methoxyphenyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 175579575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).