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

C57H80Cl4F3N13O5 — CID 160669200

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

tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde (PubChem CID 160669200) has the molecular formula C57H80Cl4F3N13O5 and a molecular weight of 1226.16 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde
• PubChem CID: 160669200
• Molecular Formula: C57H80Cl4F3N13O5
• Molecular Weight: 1226.16 g/mol
• Exact Mass: 1223.51
• IUPAC Name: tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde
• SMILES: Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)n1.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.ClCCl.O=CC(F)(F)F
• InChI: InChI=1S/C29H42ClN7O3.C25H35ClN6O.C2HF3O.CH2Cl2/c1-19-9-10-23(30)25(31-19)17-35-15-22-24(16-35)32-27(39-18-21-8-7-11-34(21)6)33-26(22)37-13-12-36(14-20(37)2)28(38)40-29(3,4)5;1-17-9-10-21(26)23(27-17)15-31-13-20-22(14-31)28-25(33-16-19-8-6-11-30(19)3)29-24(20)32-12-5-4-7-18(32)2;3-2(4,5)1-6;2-1-3/h9-10,20-21H,7-8,11-18H2,1-6H3;9-10,18-19H,4-8,11-16H2,1-3H3;1H;1H2/t20-,21-;18-,19-;;/m00../s1
• InChIKey: RMRZBRFQENDGOG-AWPNYKTDSA-N
• XLogP: 10.64
• TPSA: 161.85 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.16
LogP ≤ 5	10.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde?

The IUPAC name of tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde (CID 160669200) is tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde.

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

The canonical SMILES for tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde is Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCCC[C@@H]4C)c3C2)n1.Cc1ccc(Cl)c(CN2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.ClCCl.O=CC(F)(F)F.

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

The InChIKey is RMRZBRFQENDGOG-AWPNYKTDSA-N. The full InChI is InChI=1S/C29H42ClN7O3.C25H35ClN6O.C2HF3O.CH2Cl2/c1-19-9-10-23(30)25(31-19)17-35-15-22-24(16-35)32-27(39-18-21-8-7-11-34(21)6)33-26(22)37-13-12-36(14-20(37)2)28(38)40-29(3,4)5;1-17-9-10-21(26)23(27-17)15-31-13-20-22(14-31)28-25(33-16-19-8-6-11-30(19)3)29-24(20)32-12-5-4-7-18(32)2;3-2(4,5)1-6;2-1-3/h9-10,20-21H,7-8,11-18H2,1-6H3;9-10,18-19H,4-8,11-16H2,1-3H3;1H;1H2/t20-,21-;18-,19-;;/m00../s1.

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

tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde has a molecular weight of 1226.16 g/mol, XLogP of 10.64, 12 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;6-[(3-chloro-6-methyl-2-pyridinyl)methyl]-4-[(2S)-2-methylpiperidin-1-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidine;dichloromethane;2,2,2-trifluoroacetaldehyde is sourced from PubChem (CID 160669200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).