benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine

C121H185N35O9S2Si3 — CID 159204334

About benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine

benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine (PubChem CID 159204334) has the molecular formula C121H185N35O9S2Si3 and a molecular weight of 2422.44 g/mol. Its IUPAC name is benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine
• PubChem CID: 159204334
• Molecular Formula: C121H185N35O9S2Si3
• Molecular Weight: 2422.44 g/mol
• Exact Mass: 2420.38
• IUPAC Name: benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine
• SMILES: CCC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)C1.CCC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1.C[C@@H]1CCC[C@@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1.C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)CN(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C35H49N9O3Si.C32H53N9O3SSi.C28H44N8OSi.C26H39N9O2S/c1-26-19-28(23-44(22-26)35(45)47-24-27-9-7-6-8-10-27)38-32-29(20-37-34(40-32)42-15-13-41(2)14-16-42)31-21-36-30-11-12-43(33(30)39-31)25-46-17-18-48(3,4)5;1-8-24(2)22-45(42,43)41-20-25(3)17-26(21-41)35-30-27(18-34-32(37-30)39-13-11-38(4)12-14-39)29-19-33-28-9-10-40(31(28)36-29)23-44-15-16-46(5,6)7;1-21-7-6-8-22(17-21)31-26-23(18-30-28(33-26)35-13-11-34(2)12-14-35)25-19-29-24-9-10-36(27(24)32-25)20-37-15-16-38(3,4)5;1-5-18(2)17-38(36,37)35-15-19(3)12-20(16-35)30-24-21(23-14-28-25-22(31-23)6-7-27-25)13-29-26(32-24)34-10-8-33(4)9-11-34/h6-12,20-21,26,28H,13-19,22-25H2,1-5H3,(H,37,38,40);9-10,18-19,24-26H,8,11-17,20-23H2,1-7H3,(H,34,35,37);9-10,18-19,21-22H,6-8,11-17,20H2,1-5H3,(H,30,31,33);6-7,13-14,18-20H,5,8-12,15-17H2,1-4H3,(H,27,28)(H,29,30,32)/t26-,28-;24?,25-,26-;21-,22-;18?,19-,20-/m0010/s1
• InChIKey: KPRJUWCIJITPAK-OKIDSHQRSA-N
• XLogP: 17.47
• TPSA: 442.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 40
• Rotatable Bonds: 41
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2422.44
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine?

The IUPAC name of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine (CID 159204334) is benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine.

What is the SMILES notation for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine?

The canonical SMILES for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine is CCC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3[nH]ccc3n2)C1.CCC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1.C[C@@H]1CCC[C@@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)C1.C[C@H]1C[C@H](Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3ccn(COCC[Si](C)(C)C)c3n2)CN(C(=O)OCc2ccccc2)C1.

What is the InChIKey of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine?

The InChIKey is KPRJUWCIJITPAK-OKIDSHQRSA-N. The full InChI is InChI=1S/C35H49N9O3Si.C32H53N9O3SSi.C28H44N8OSi.C26H39N9O2S/c1-26-19-28(23-44(22-26)35(45)47-24-27-9-7-6-8-10-27)38-32-29(20-37-34(40-32)42-15-13-41(2)14-16-42)31-21-36-30-11-12-43(33(30)39-31)25-46-17-18-48(3,4)5;1-8-24(2)22-45(42,43)41-20-25(3)17-26(21-41)35-30-27(18-34-32(37-30)39-13-11-38(4)12-14-39)29-19-33-28-9-10-40(31(28)36-29)23-44-15-16-46(5,6)7;1-21-7-6-8-22(17-21)31-26-23(18-30-28(33-26)35-13-11-34(2)12-14-35)25-19-29-24-9-10-36(27(24)32-25)20-37-15-16-38(3,4)5;1-5-18(2)17-38(36,37)35-15-19(3)12-20(16-35)30-24-21(23-14-28-25-22(31-23)6-7-27-25)13-29-26(32-24)34-10-8-33(4)9-11-34/h6-12,20-21,26,28H,13-19,22-25H2,1-5H3,(H,37,38,40);9-10,18-19,24-26H,8,11-17,20-23H2,1-7H3,(H,34,35,37);9-10,18-19,21-22H,6-8,11-17,20H2,1-5H3,(H,30,31,33);6-7,13-14,18-20H,5,8-12,15-17H2,1-4H3,(H,27,28)(H,29,30,32)/t26-,28-;24?,25-,26-;21-,22-;18?,19-,20-/m0010/s1.

What are the key properties of benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine?

benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine has a molecular weight of 2422.44 g/mol, XLogP of 17.47, 41 rotatable bonds, 5 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,5S)-3-methyl-5-[[2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-yl]amino]piperidine-1-carboxylate;N-[(1R,3R)-3-methylcyclohexyl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine;N-[(3S,5S)-5-methyl-1-(2-methylbutylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-[5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazin-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 159204334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).