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

C92H123ClN20O15Si — CID 160910791

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

propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 160910791) has the molecular formula C92H123ClN20O15Si and a molecular weight of 1812.66 g/mol. Its IUPAC name is propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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: propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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: 160910791
• Molecular Formula: C92H123ClN20O15Si
• Molecular Weight: 1812.66 g/mol
• Exact Mass: 1810.89
• IUPAC Name: propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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)OC(C)C)c23)CC[C@@H]1C.CC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CC(C)OC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12
• InChI: InChI=1S/C30H43N5O5Si.C24H29N5O4.C19H25N5O3.C16H23N5O2.C3H3ClO/c1-21(2)40-29(36)25-17-34(20-38-14-15-41(4,5)6)28-26(25)27(31-19-32-28)33-24-13-12-22(3)35(16-24)30(37)39-18-23-10-8-7-9-11-23;1-15(2)33-23(30)19-11-25-21-20(19)22(27-14-26-21)28-18-10-9-16(3)29(12-18)24(31)32-13-17-7-5-4-6-8-17;1-5-15(25)24-9-13(7-6-12(24)4)23-18-16-14(19(26)27-11(2)3)8-20-17(16)21-10-22-18;1-9(2)23-16(22)12-7-18-14-13(12)15(20-8-19-14)21-11-5-4-10(3)17-6-11;1-2-3(4)5/h7-11,17,19,21-22,24H,12-16,18,20H2,1-6H3,(H,31,32,33);4-8,11,14-16,18H,9-10,12-13H2,1-3H3,(H2,25,26,27,28);5,8,10-13H,1,6-7,9H2,2-4H3,(H2,20,21,22,23);7-11,17H,4-6H2,1-3H3,(H2,18,19,20,21);2H,1H2/t22-,24+;16-,18+;12-,13+;10-,11+;/m0000./s1
• InChIKey: SQTBDZYUOILVEX-HEBVMNBLSA-N
• XLogP: 15.55
• TPSA: 426.46 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 27
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1812.66
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 160910791) is propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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)OC(C)C)c23)CC[C@@H]1C.CC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.CC(C)OC(=O)c1c[nH]c2ncnc(N[C@@H]3CC[C@H](C)NC3)c12.CC(C)OC(=O)c1cn(COCC[Si](C)(C)C)c2ncnc(N[C@@H]3CC[C@H](C)N(C(=O)OCc4ccccc4)C3)c12.

What is the InChIKey of propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 SQTBDZYUOILVEX-HEBVMNBLSA-N. The full InChI is InChI=1S/C30H43N5O5Si.C24H29N5O4.C19H25N5O3.C16H23N5O2.C3H3ClO/c1-21(2)40-29(36)25-17-34(20-38-14-15-41(4,5)6)28-26(25)27(31-19-32-28)33-24-13-12-22(3)35(16-24)30(37)39-18-23-10-8-7-9-11-23;1-15(2)33-23(30)19-11-25-21-20(19)22(27-14-26-21)28-18-10-9-16(3)29(12-18)24(31)32-13-17-7-5-4-6-8-17;1-5-15(25)24-9-13(7-6-12(24)4)23-18-16-14(19(26)27-11(2)3)8-20-17(16)21-10-22-18;1-9(2)23-16(22)12-7-18-14-13(12)15(20-8-19-14)21-11-5-4-10(3)17-6-11;1-2-3(4)5/h7-11,17,19,21-22,24H,12-16,18,20H2,1-6H3,(H,31,32,33);4-8,11,14-16,18H,9-10,12-13H2,1-3H3,(H2,25,26,27,28);5,8,10-13H,1,6-7,9H2,2-4H3,(H2,20,21,22,23);7-11,17H,4-6H2,1-3H3,(H2,18,19,20,21);2H,1H2/t22-,24+;16-,18+;12-,13+;10-,11+;/m0000./s1.

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

propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 1812.66 g/mol, XLogP of 15.55, 27 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methyl-1-phenylmethoxycarbonylpiperidin-3-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 4-[[(3R,6S)-6-methylpiperidin-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate;propan-2-yl 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 160910791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).