[(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate

C37H41N7O4 — CID 138637937

About [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate

[(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate (PubChem CID 138637937) has the molecular formula C37H41N7O4 and a molecular weight of 647.78 g/mol. Its IUPAC name is [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate.

Molecular Properties

• Compound Name: [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate
• PubChem CID: 138637937
• Molecular Formula: C37H41N7O4
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.32
• IUPAC Name: [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate
• SMILES: CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(OC(=O)c5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1
• InChI: InChI=1S/C37H41N7O4/c1-41-23-30(46-2)21-29(41)25-47-37-39-33-24-42(34-14-8-12-26-9-6-7-13-31(26)34)18-16-32(33)35(40-37)43-19-20-44(28(22-43)15-17-38)48-36(45)27-10-4-3-5-11-27/h3-14,28-30H,15-16,18-25H2,1-2H3/t28-,29-,30+/m0/s1
• InChIKey: WQAHLIWHTBXENW-OIFRRMEBSA-N
• XLogP: 4.47
• TPSA: 107.29 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate?

The IUPAC name of [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate (CID 138637937) is [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate.

What is the SMILES notation for [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate?

The canonical SMILES for [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate is CO[C@@H]1C[C@@H](COc2nc3c(c(N4CCN(OC(=O)c5ccccc5)[C@@H](CC#N)C4)n2)CCN(c2cccc4ccccc24)C3)N(C)C1.

What is the InChIKey of [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate?

The InChIKey is WQAHLIWHTBXENW-OIFRRMEBSA-N. The full InChI is InChI=1S/C37H41N7O4/c1-41-23-30(46-2)21-29(41)25-47-37-39-33-24-42(34-14-8-12-26-9-6-7-13-31(26)34)18-16-32(33)35(40-37)43-19-20-44(28(22-43)15-17-38)48-36(45)27-10-4-3-5-11-27/h3-14,28-30H,15-16,18-25H2,1-2H3/t28-,29-,30+/m0/s1.

What are the key properties of [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate?

[(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate has a molecular weight of 647.78 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-(cyanomethyl)-4-[2-[[(2S,4R)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]-7-naphthalen-1-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl] benzoate is sourced from PubChem (CID 138637937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).