benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

C37H38ClN7O4 — CID 164900231

About benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate

benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (PubChem CID 164900231) has the molecular formula C37H38ClN7O4 and a molecular weight of 680.21 g/mol. Its IUPAC name is benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• PubChem CID: 164900231
• Molecular Formula: C37H38ClN7O4
• Molecular Weight: 680.21 g/mol
• Exact Mass: 679.27
• IUPAC Name: benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CN(C(=O)c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C37H38ClN7O4/c1-42-17-7-12-28(42)24-48-36-40-32-22-44(35(46)29-13-5-10-26-11-6-14-31(38)33(26)29)21-30(32)34(41-36)43-18-19-45(27(20-43)15-16-39)37(47)49-23-25-8-3-2-4-9-25/h2-6,8-11,13-14,27-28H,7,12,15,17-24H2,1H3/t27-,28-/m0/s1
• InChIKey: HIPVMIJQOLMPFP-NSOVKSMOSA-N
• XLogP: 5.65
• TPSA: 115.13 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.21
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate (CID 164900231) is benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CN(C(=O)c1cccc3cccc(Cl)c13)C2.

What is the InChIKey of benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

The InChIKey is HIPVMIJQOLMPFP-NSOVKSMOSA-N. The full InChI is InChI=1S/C37H38ClN7O4/c1-42-17-7-12-28(42)24-48-36-40-32-22-44(35(46)29-13-5-10-26-11-6-14-31(38)33(26)29)21-30(32)34(41-36)43-18-19-45(27(20-43)15-16-39)37(47)49-23-25-8-3-2-4-9-25/h2-6,8-11,13-14,27-28H,7,12,15,17-24H2,1H3/t27-,28-/m0/s1.

What are the key properties of benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate?

benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate has a molecular weight of 680.21 g/mol, XLogP of 5.65, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-4-[6-(8-chloronaphthalene-1-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 164900231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).