benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C122H166Br2ClN25O19Si2 — CID 167708028

About benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 167708028) has the molecular formula C122H166Br2ClN25O19Si2 and a molecular weight of 2538.26 g/mol. Its IUPAC name is benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 167708028
• Molecular Formula: C122H166Br2ClN25O19Si2
• Molecular Weight: 2538.26 g/mol
• Exact Mass: 2534.04
• IUPAC Name: benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCCC)c23)CC[C@@H]1C.CCCBr.CCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.C[C@H]1CC[C@@H](Nc2ncnc3c2c(C(=O)Br)cn3COCC[Si](C)(C)C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C30H43N5O5Si.C27H36BrN5O4Si.C24H29N5O4.C19H25N5O3.C16H23N5O2.C3H7Br.C3H3ClO/c1-6-14-39-29(36)25-18-34(21-38-15-16-41(3,4)5)28-26(25)27(31-20-32-28)33-24-13-12-22(2)35(17-24)30(37)40-19-23-10-8-7-9-11-23;1-19-10-11-21(14-33(19)27(35)37-16-20-8-6-5-7-9-20)31-25-23-22(24(28)34)15-32(26(23)30-17-29-25)18-36-12-13-38(2,3)4;1-3-11-32-23(30)19-12-25-21-20(19)22(27-15-26-21)28-18-10-9-16(2)29(13-18)24(31)33-14-17-7-5-4-6-8-17;1-4-8-27-19(26)14-9-20-17-16(14)18(22-11-21-17)23-13-7-6-12(3)24(10-13)15(25)5-2;1-3-6-23-16(22)12-8-18-14-13(12)15(20-9-19-14)21-11-5-4-10(2)17-7-11;1-2-3-4;1-2-3(4)5/h7-11,18,20,22,24H,6,12-17,19,21H2,1-5H3,(H,31,32,33);5-9,15,17,19,21H,10-14,16,18H2,1-4H3,(H,29,30,31);4-8,12,15-16,18H,3,9-11,13-14H2,1-2H3,(H2,25,26,27,28);5,9,11-13H,2,4,6-8,10H2,1,3H3,(H2,20,21,22,23);8-11,17H,3-7H2,1-2H3,(H2,18,19,20,21);2-3H2,1H3;2H,1H2/t22-,24+;19-,21+;16-,18+;12-,13+;10-,11+;;/m00000../s1
• InChIKey: ZKBDIXZMKKUEJW-RTUWOEJLSA-N
• XLogP: 23.23
• TPSA: 525.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2538.26
LogP ≤ 5	23.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 167708028) is benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCCC)c23)CC[C@@H]1C.CCCBr.CCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CCCOC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CCCOC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.C[C@H]1CC[C@@H](Nc2ncnc3c2c(C(=O)Br)cn3COCC[Si](C)(C)C)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is ZKBDIXZMKKUEJW-RTUWOEJLSA-N. The full InChI is InChI=1S/C30H43N5O5Si.C27H36BrN5O4Si.C24H29N5O4.C19H25N5O3.C16H23N5O2.C3H7Br.C3H3ClO/c1-6-14-39-29(36)25-18-34(21-38-15-16-41(3,4)5)28-26(25)27(31-20-32-28)33-24-13-12-22(2)35(17-24)30(37)40-19-23-10-8-7-9-11-23;1-19-10-11-21(14-33(19)27(35)37-16-20-8-6-5-7-9-20)31-25-23-22(24(28)34)15-32(26(23)30-17-29-25)18-36-12-13-38(2,3)4;1-3-11-32-23(30)19-12-25-21-20(19)22(27-15-26-21)28-18-10-9-16(2)29(13-18)24(31)33-14-17-7-5-4-6-8-17;1-4-8-27-19(26)14-9-20-17-16(14)18(22-11-21-17)23-13-7-6-12(3)24(10-13)15(25)5-2;1-3-6-23-16(22)12-8-18-14-13(12)15(20-9-19-14)21-11-5-4-10(2)17-7-11;1-2-3-4;1-2-3(4)5/h7-11,18,20,22,24H,6,12-17,19,21H2,1-5H3,(H,31,32,33);5-9,15,17,19,21H,10-14,16,18H2,1-4H3,(H,29,30,31);4-8,12,15-16,18H,3,9-11,13-14H2,1-2H3,(H2,25,26,27,28);5,9,11-13H,2,4,6-8,10H2,1,3H3,(H2,20,21,22,23);8-11,17H,3-7H2,1-2H3,(H2,18,19,20,21);2-3H2,1H3;2H,1H2/t22-,24+;19-,21+;16-,18+;12-,13+;10-,11+;;/m00000../s1.

What are the key properties of benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 2538.26 g/mol, XLogP of 23.23, 42 rotatable bonds, 9 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,5R)-5-[[5-carbonobromidoyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]amino]-2-methylpiperidine-1-carboxylate;1-bromopropane;prop-2-enoyl chloride;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 167708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).