benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C34H39F2N7O3 — CID 134326029

About benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 134326029) has the molecular formula C34H39F2N7O3 and a molecular weight of 631.73 g/mol. Its IUPAC name is benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 134326029
• Molecular Formula: C34H39F2N7O3
• Molecular Weight: 631.73 g/mol
• Exact Mass: 631.31
• IUPAC Name: benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccccc1C(F)F)C2
• InChI: InChI=1S/C34H39F2N7O3/c1-40-16-7-10-26(40)23-45-33-38-29-21-41(30-12-6-5-11-28(30)31(35)36)17-14-27(29)32(39-33)42-18-19-43(25(20-42)13-15-37)34(44)46-22-24-8-3-2-4-9-24/h2-6,8-9,11-12,25-26,31H,7,10,13-14,16-23H2,1H3/t25?,26-/m0/s1
• InChIKey: MUQRFUCDPBMEMI-AMVUTOCUSA-N
• XLogP: 5.19
• TPSA: 98.06 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 134326029) is benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)C(CC#N)C3)n1)CCN(c1ccccc1C(F)F)C2.

What is the InChIKey of benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is MUQRFUCDPBMEMI-AMVUTOCUSA-N. The full InChI is InChI=1S/C34H39F2N7O3/c1-40-16-7-10-26(40)23-45-33-38-29-21-41(30-12-6-5-11-28(30)31(35)36)17-14-27(29)32(39-33)42-18-19-43(25(20-42)13-15-37)34(44)46-22-24-8-3-2-4-9-24/h2-6,8-9,11-12,25-26,31H,7,10,13-14,16-23H2,1H3/t25?,26-/m0/s1.

What are the key properties of benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 631.73 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-(cyanomethyl)-4-[7-[2-(difluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 134326029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).