N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane

C115H132Cl2N20O17P+ — CID 160576751

About N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane

N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane (PubChem CID 160576751) has the molecular formula C115H132Cl2N20O17P+ and a molecular weight of 2168.32 g/mol. Its IUPAC name is N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane.

Molecular Properties

• Compound Name: N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane
• PubChem CID: 160576751
• Molecular Formula: C115H132Cl2N20O17P+
• Molecular Weight: 2168.32 g/mol
• Exact Mass: 2165.92
• IUPAC Name: N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane
• SMILES: C1CCOC1.CC(=O)NCCN.CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(CCC(=O)N3CCN(Cc4ccccc4)CC3)cc12.COC(=O)/C=C/c1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COC(=O)C=[P+](c1ccccc1)c1ccccc1.COC(=O)CCc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COC(=O)CCc1cc2c(NCCNC(C)=O)nc(-c3ccccc3)nc2[nH]1
• InChI: InChI=1S/C30H35N7O2.C21H22ClN3O4.C21H20ClN3O4.C20H23N5O3.C15H14O2P.C4H10N2O.C4H8O/c1-22(38)31-14-15-32-29-26-20-25(33-30(26)35-28(34-29)24-10-6-3-7-11-24)12-13-27(39)37-18-16-36(17-19-37)21-23-8-4-2-5-9-23;2*1-21(2,3)29-20(27)25-14(10-11-16(26)28-4)12-15-17(22)23-18(24-19(15)25)13-8-6-5-7-9-13;1-13(26)21-10-11-22-19-16-12-15(8-9-17(27)28-2)23-20(16)25-18(24-19)14-6-4-3-5-7-14;1-17-15(16)12-18(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-4(7)6-3-2-5;1-2-4-5-3-1/h2-11,20H,12-19,21H2,1H3,(H,31,38)(H2,32,33,34,35);5-9,12H,10-11H2,1-4H3;5-12H,1-4H3;3-7,12H,8-11H2,1-2H3,(H,21,26)(H2,22,23,24,25);2-12H,1H3;2-3,5H2,1H3,(H,6,7);1-4H2/q;;;;+1;;/b;;11-10+
• InChIKey: VETLLCMGQSZSSD-PZBOBQQWSA-N
• XLogP: 17.06
• TPSA: 472.52 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 31
• Rotatable Bonds: 30
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2168.32
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane?

The IUPAC name of N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane (CID 160576751) is N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane.

What is the SMILES notation for N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane?

The canonical SMILES for N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane is C1CCOC1.CC(=O)NCCN.CC(=O)NCCNc1nc(-c2ccccc2)nc2[nH]c(CCC(=O)N3CCN(Cc4ccccc4)CC3)cc12.COC(=O)/C=C/c1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COC(=O)C=[P+](c1ccccc1)c1ccccc1.COC(=O)CCc1cc2c(Cl)nc(-c3ccccc3)nc2n1C(=O)OC(C)(C)C.COC(=O)CCc1cc2c(NCCNC(C)=O)nc(-c3ccccc3)nc2[nH]1.

What is the InChIKey of N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane?

The InChIKey is VETLLCMGQSZSSD-PZBOBQQWSA-N. The full InChI is InChI=1S/C30H35N7O2.C21H22ClN3O4.C21H20ClN3O4.C20H23N5O3.C15H14O2P.C4H10N2O.C4H8O/c1-22(38)31-14-15-32-29-26-20-25(33-30(26)35-28(34-29)24-10-6-3-7-11-24)12-13-27(39)37-18-16-36(17-19-37)21-23-8-4-2-5-9-23;2*1-21(2,3)29-20(27)25-14(10-11-16(26)28-4)12-15-17(22)23-18(24-19(15)25)13-8-6-5-7-9-13;1-13(26)21-10-11-22-19-16-12-15(8-9-17(27)28-2)23-20(16)25-18(24-19)14-6-4-3-5-7-14;1-17-15(16)12-18(13-8-4-2-5-9-13)14-10-6-3-7-11-14;1-4(7)6-3-2-5;1-2-4-5-3-1/h2-11,20H,12-19,21H2,1H3,(H,31,38)(H2,32,33,34,35);5-9,12H,10-11H2,1-4H3;5-12H,1-4H3;3-7,12H,8-11H2,1-2H3,(H,21,26)(H2,22,23,24,25);2-12H,1H3;2-3,5H2,1H3,(H,6,7);1-4H2/q;;;;+1;;/b;;11-10+;;;;.

What are the key properties of N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane?

N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane has a molecular weight of 2168.32 g/mol, XLogP of 17.06, 30 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)acetamide;N-[2-[[6-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]ethyl]acetamide;tert-butyl 4-chloro-6-[(E)-3-methoxy-3-oxoprop-1-enyl]-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(3-methoxy-3-oxopropyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;(2-methoxy-2-oxoethylidene)-diphenylphosphanium;methyl 3-[4-(2-acetamidoethylamino)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl]propanoate;oxolane is sourced from PubChem (CID 160576751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).