1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride

C127H177BrClN25O20Si2 — CID 161275342

About 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride

1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride (PubChem CID 161275342) has the molecular formula C127H177BrClN25O20Si2 and a molecular weight of 2545.50 g/mol. Its IUPAC name is 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride
• PubChem CID: 161275342
• Molecular Formula: C127H177BrClN25O20Si2
• Molecular Weight: 2545.50 g/mol
• Exact Mass: 2542.20
• IUPAC Name: 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C.CC(C)CBr.CC(C)COC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CC(C)COC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CC(C)COC(=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)O)cn3COCC[Si](C)(C)C)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C31H45N5O5Si.C27H37N5O5Si.C25H31N5O4.C20H27N5O3.C17H25N5O2.C4H9Br.C3H3ClO/c1-22(2)18-40-30(37)26-17-35(21-39-14-15-42(4,5)6)29-27(26)28(32-20-33-29)34-25-13-12-23(3)36(16-25)31(38)41-19-24-10-8-7-9-11-24;1-19-10-11-21(14-32(19)27(35)37-16-20-8-6-5-7-9-20)30-24-23-22(26(33)34)15-31(25(23)29-17-28-24)18-36-12-13-38(2,3)4;1-16(2)13-33-24(31)20-11-26-22-21(20)23(28-15-27-22)29-19-10-9-17(3)30(12-19)25(32)34-14-18-7-5-4-6-8-18;1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-10(2)8-24-17(23)13-7-19-15-14(13)16(21-9-20-15)22-12-5-4-11(3)18-6-12;1-4(2)3-5;1-2-3(4)5/h7-11,17,20,22-23,25H,12-16,18-19,21H2,1-6H3,(H,32,33,34);5-9,15,17,19,21H,10-14,16,18H2,1-4H3,(H,33,34)(H,28,29,30);4-8,11,15-17,19H,9-10,12-14H2,1-3H3,(H2,26,27,28,29);5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);7,9-12,18H,4-6,8H2,1-3H3,(H2,19,20,21,22);4H,3H2,1-2H3;2H,1H2/t23-,25+;19-,21+;17-,19+;13-,14+;11-,12+;;/m00000../s1
• InChIKey: VEJHCQAVRRDUPZ-CZFLLWNQSA-N
• XLogP: 23.62
• TPSA: 545.27 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 37
• Rotatable Bonds: 42
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2545.50
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	10
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 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride?

The IUPAC name of 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride (CID 161275342) is 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride.

What is the SMILES notation for 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride?

The canonical SMILES for 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride is C=CC(=O)Cl.C=CC(=O)N1C[C@H](Nc2ncnc3[nH]cc(C(=O)OCC(C)C)c23)CC[C@@H]1C.CC(C)CBr.CC(C)COC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CC(C)COC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CC(C)COC(=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)O)cn3COCC[Si](C)(C)C)CN1C(=O)OCc1ccccc1.

What is the InChIKey of 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride?

The InChIKey is VEJHCQAVRRDUPZ-CZFLLWNQSA-N. The full InChI is InChI=1S/C31H45N5O5Si.C27H37N5O5Si.C25H31N5O4.C20H27N5O3.C17H25N5O2.C4H9Br.C3H3ClO/c1-22(2)18-40-30(37)26-17-35(21-39-14-15-42(4,5)6)29-27(26)28(32-20-33-29)34-25-13-12-23(3)36(16-25)31(38)41-19-24-10-8-7-9-11-24;1-19-10-11-21(14-32(19)27(35)37-16-20-8-6-5-7-9-20)30-24-23-22(26(33)34)15-31(25(23)29-17-28-24)18-36-12-13-38(2,3)4;1-16(2)13-33-24(31)20-11-26-22-21(20)23(28-15-27-22)29-19-10-9-17(3)30(12-19)25(32)34-14-18-7-5-4-6-8-18;1-5-16(26)25-9-14(7-6-13(25)4)24-19-17-15(20(27)28-10-12(2)3)8-21-18(17)22-11-23-19;1-10(2)8-24-17(23)13-7-19-15-14(13)16(21-9-20-15)22-12-5-4-11(3)18-6-12;1-4(2)3-5;1-2-3(4)5/h7-11,17,20,22-23,25H,12-16,18-19,21H2,1-6H3,(H,32,33,34);5-9,15,17,19,21H,10-14,16,18H2,1-4H3,(H,33,34)(H,28,29,30);4-8,11,15-17,19H,9-10,12-14H2,1-3H3,(H2,26,27,28,29);5,8,11-14H,1,6-7,9-10H2,2-4H3,(H2,21,22,23,24);7,9-12,18H,4-6,8H2,1-3H3,(H2,19,20,21,22);4H,3H2,1-2H3;2H,1H2/t23-,25+;19-,21+;17-,19+;13-,14+;11-,12+;;/m00000../s1.

What are the key properties of 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride?

1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride has a molecular weight of 2545.50 g/mol, XLogP of 23.62, 42 rotatable bonds, 10 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methylpropane;4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylic acid;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;2-methylpropyl 4-[[(3R,6S)-6-methyl-1-prop-2-enoylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;prop-2-enoyl chloride is sourced from PubChem (CID 161275342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).