tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

C111H123N25O24 — CID 162051700

About tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde

tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (PubChem CID 162051700) has the molecular formula C111H123N25O24 and a molecular weight of 2191.36 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

Molecular Properties

• Compound Name: tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• PubChem CID: 162051700
• Molecular Formula: C111H123N25O24
• Molecular Weight: 2191.36 g/mol
• Exact Mass: 2189.92
• IUPAC Name: tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
• SMILES: C/C(=C\c1cn(CC(=O)OC(C)(C)C)c2ncncc12)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)Cn1cc(C=O)c2cncnc21.CC(C)(C)OC(=O)Cn1cc(CC(N)OC=O)c2cncnc21.CC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)OC=O)c2cncnc21.CC(N)Cc1cn(CC(=O)OC(C)(C)C)c2ncncc12.O=C=O.O=C=O.O=Cc1c[nH]c2ncncc12.c1ncc2cc[nH]c2n1
• InChI: InChI=1S/C30H30N4O6.C23H26N4O4.C15H20N4O4.C15H22N4O2.C13H15N3O3.C7H5N3O.C6H5N3.2CO2/c1-30(2,3)40-27(36)15-34-14-19(24-13-31-17-32-28(24)34)12-26(39-18-35)33-29(37)38-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25;1-16(26-22(29)30-14-17-8-6-5-7-9-17)10-18-12-27(13-20(28)31-23(2,3)4)21-19(18)11-24-15-25-21;1-15(2,3)23-13(21)7-19-6-10(4-12(16)22-9-20)11-5-17-8-18-14(11)19;1-10(16)5-11-7-19(8-13(20)21-15(2,3)4)14-12(11)6-17-9-18-14;1-13(2,3)19-11(18)6-16-5-9(7-17)10-4-14-8-15-12(10)16;11-3-5-1-9-7-6(5)2-8-4-10-7;1-2-8-6-5(1)3-7-4-9-6;2*2-1-3/h4-11,13-14,17-18,25-26H,12,15-16H2,1-3H3,(H,33,37);5-12,15H,13-14H2,1-4H3,(H,26,29);5-6,8-9,12H,4,7,16H2,1-3H3;6-7,9-10H,5,8,16H2,1-4H3;4-5,7-8H,6H2,1-3H3;1-4H,(H,8,9,10);1-4H,(H,7,8,9);;/b;16-10+
• InChIKey: YYQAWGSHFPYZGY-VKQFQCHTSA-N
• XLogP: 13.00
• TPSA: 651.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 45
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2191.36
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The IUPAC name of tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde (CID 162051700) is tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde.

What is the SMILES notation for tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The canonical SMILES for tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is C/C(=C\c1cn(CC(=O)OC(C)(C)C)c2ncncc12)NC(=O)OCc1ccccc1.CC(C)(C)OC(=O)Cn1cc(C=O)c2cncnc21.CC(C)(C)OC(=O)Cn1cc(CC(N)OC=O)c2cncnc21.CC(C)(C)OC(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)OC=O)c2cncnc21.CC(N)Cc1cn(CC(=O)OC(C)(C)C)c2ncncc12.O=C=O.O=C=O.O=Cc1c[nH]c2ncncc12.c1ncc2cc[nH]c2n1.

What is the InChIKey of tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

The InChIKey is YYQAWGSHFPYZGY-VKQFQCHTSA-N. The full InChI is InChI=1S/C30H30N4O6.C23H26N4O4.C15H20N4O4.C15H22N4O2.C13H15N3O3.C7H5N3O.C6H5N3.2CO2/c1-30(2,3)40-27(36)15-34-14-19(24-13-31-17-32-28(24)34)12-26(39-18-35)33-29(37)38-16-25-22-10-6-4-8-20(22)21-9-5-7-11-23(21)25;1-16(26-22(29)30-14-17-8-6-5-7-9-17)10-18-12-27(13-20(28)31-23(2,3)4)21-19(18)11-24-15-25-21;1-15(2,3)23-13(21)7-19-6-10(4-12(16)22-9-20)11-5-17-8-18-14(11)19;1-10(16)5-11-7-19(8-13(20)21-15(2,3)4)14-12(11)6-17-9-18-14;1-13(2,3)19-11(18)6-16-5-9(7-17)10-4-14-8-15-12(10)16;11-3-5-1-9-7-6(5)2-8-4-10-7;1-2-8-6-5(1)3-7-4-9-6;2*2-1-3/h4-11,13-14,17-18,25-26H,12,15-16H2,1-3H3,(H,33,37);5-12,15H,13-14H2,1-4H3,(H,26,29);5-6,8-9,12H,4,7,16H2,1-3H3;6-7,9-10H,5,8,16H2,1-4H3;4-5,7-8H,6H2,1-3H3;1-4H,(H,8,9,10);1-4H,(H,7,8,9);;/b;16-10+;;;;;;;.

What are the key properties of tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde?

tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde has a molecular weight of 2191.36 g/mol, XLogP of 13.00, 29 rotatable bonds, 6 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[5-(2-amino-2-formyloxyethyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-(2-aminopropyl)pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-[5-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-formyloxyethyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;tert-butyl 2-(5-formylpyrrolo[2,3-d]pyrimidin-7-yl)acetate;tert-butyl 2-[5-[(E)-2-(phenylmethoxycarbonylamino)prop-1-enyl]pyrrolo[2,3-d]pyrimidin-7-yl]acetate;bis(carbon dioxide);7H-pyrrolo[2,3-d]pyrimidine;7H-pyrrolo[2,3-d]pyrimidine-5-carbaldehyde is sourced from PubChem (CID 162051700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).