2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde

C62H86F3N13O5 — CID 160875979

About 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde

2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde (PubChem CID 160875979) has the molecular formula C62H86F3N13O5 and a molecular weight of 1151.46 g/mol. Its IUPAC name is 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160875979
• Molecular Formula: C62H86F3N13O5
• Molecular Weight: 1151.46 g/mol
• Exact Mass: 1150.69
• IUPAC Name: 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde
• SMILES: CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCC[C@@H](CC#N)C2)CN1Cc1ccccc1.CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.O=CC(F)(F)F.[2H]CC
• InChI: InChI=1S/C31H43N7O3.C27H36N6O.C2HF3O.C2H6/c1-22-27-26(20-37(22)18-23-10-7-6-8-11-23)33-29(40-21-25-12-9-15-35(25)5)34-28(27)36-16-17-38(24(19-36)13-14-32)30(39)41-31(2,3)4;1-20-25-24(18-33(20)17-21-8-4-3-5-9-21)29-27(34-19-23-11-7-14-31(23)2)30-26(25)32-15-6-10-22(16-32)12-13-28;3-2(4,5)1-6;1-2/h6-8,10-11,22,24-25H,9,12-13,15-21H2,1-5H3;3-5,8-9,20,22-23H,6-7,10-12,14-19H2,1-2H3;1H;1-2H3/t22?,24-,25-;20?,22-,23-;;/m00../s1/i;;;1D
• InChIKey: SMJYEAWQACQHJJ-LPLBODNWSA-N
• XLogP: 10.30
• TPSA: 183.65 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1151.46
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde (CID 160875979) is 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde is CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCC[C@@H](CC#N)C2)CN1Cc1ccccc1.CC1c2c(nc(OC[C@@H]3CCCN3C)nc2N2CCN(C(=O)OC(C)(C)C)[C@@H](CC#N)C2)CN1Cc1ccccc1.O=CC(F)(F)F.[2H]CC.

What is the InChIKey of 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?

The InChIKey is SMJYEAWQACQHJJ-LPLBODNWSA-N. The full InChI is InChI=1S/C31H43N7O3.C27H36N6O.C2HF3O.C2H6/c1-22-27-26(20-37(22)18-23-10-7-6-8-11-23)33-29(40-21-25-12-9-15-35(25)5)34-28(27)36-16-17-38(24(19-36)13-14-32)30(39)41-31(2,3)4;1-20-25-24(18-33(20)17-21-8-4-3-5-9-21)29-27(34-19-23-11-7-14-31(23)2)30-26(25)32-15-6-10-22(16-32)12-13-28;3-2(4,5)1-6;1-2/h6-8,10-11,22,24-25H,9,12-13,15-21H2,1-5H3;3-5,8-9,20,22-23H,6-7,10-12,14-19H2,1-2H3;1H;1-2H3/t22?,24-,25-;20?,22-,23-;;/m00../s1/i;;;1D.

What are the key properties of 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde?

2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1151.46 g/mol, XLogP of 10.30, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-1-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;tert-butyl (2S)-4-[6-benzyl-5-methyl-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-2-(cyanomethyl)piperazine-1-carboxylate;deuterioethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160875979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).