tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde

C61H84Cl2F3N11O7 — CID 159154517

About tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde

tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde (PubChem CID 159154517) has the molecular formula C61H84Cl2F3N11O7 and a molecular weight of 1211.31 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde
• PubChem CID: 159154517
• Molecular Formula: C61H84Cl2F3N11O7
• Molecular Weight: 1211.31 g/mol
• Exact Mass: 1209.59
• IUPAC Name: tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)c1.Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)c1.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C31H44N6O4.C27H37N5O2.C2HF3O.CH2Cl2/c1-20-10-11-21(2)24(15-20)28(38)36-17-25-26(18-36)32-29(40-19-23-9-8-12-34(23)7)33-27(25)37-14-13-35(16-22(37)3)30(39)41-31(4,5)6;1-18-10-11-19(2)22(14-18)26(33)31-15-23-24(16-31)28-27(34-17-21-9-7-12-30(21)4)29-25(23)32-13-6-5-8-20(32)3;3-2(4,5)1-6;2-1-3/h10-11,15,22-23H,8-9,12-14,16-19H2,1-7H3;10-11,14,20-21H,5-9,12-13,15-17H2,1-4H3;1H;1H2/t22-,23-;20-,21-;;/m00../s1
• InChIKey: KJSJJTYSONHQJG-RXASRMOSSA-N
• XLogP: 10.44
• TPSA: 170.21 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.31
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde (CID 159154517) is tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde.

What is the SMILES notation for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde?

The canonical SMILES for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde is Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)c1.Cc1ccc(C)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)c1.ClCCl.O=CC(F)(F)F.

What is the InChIKey of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde?

The InChIKey is KJSJJTYSONHQJG-RXASRMOSSA-N. The full InChI is InChI=1S/C31H44N6O4.C27H37N5O2.C2HF3O.CH2Cl2/c1-20-10-11-21(2)24(15-20)28(38)36-17-25-26(18-36)32-29(40-19-23-9-8-12-34(23)7)33-27(25)37-14-13-35(16-22(37)3)30(39)41-31(4,5)6;1-18-10-11-19(2)22(14-18)26(33)31-15-23-24(16-31)28-27(34-17-21-9-7-12-30(21)4)29-25(23)32-13-6-5-8-20(32)3;3-2(4,5)1-6;2-1-3/h10-11,15,22-23H,8-9,12-14,16-19H2,1-7H3;10-11,14,20-21H,5-9,12-13,15-17H2,1-4H3;1H;1H2/t22-,23-;20-,21-;;/m00../s1.

What are the key properties of tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde?

tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde has a molecular weight of 1211.31 g/mol, XLogP of 10.44, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-(2,5-dimethylbenzoyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;dichloromethane;(2,5-dimethylphenyl)-[4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 159154517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).