4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine

C94H139N27O4 — CID 158510590

About 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine

4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine (PubChem CID 158510590) has the molecular formula C94H139N27O4 and a molecular weight of 1711.33 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine.

Molecular Properties

• Compound Name: 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine
• PubChem CID: 158510590
• Molecular Formula: C94H139N27O4
• Molecular Weight: 1711.33 g/mol
• Exact Mass: 1710.15
• IUPAC Name: 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine
• SMILES: C1CCNC1.CCN1CCN(c2nc(N)nc3c2ncn3CCCN2CCCC2)CC1.CCN1CCN(c2nc(NC(=O)c3ccc(CN(C)C)cc3)nc3c2ncn3CCCN2CCCC2)CC1.CCN1CCN(c2nc(NCc3ccc(C)cc3)nc3c2ncn3CCCN2CCCC2)CC1.CN(C)Cc1ccc(C(=O)O)cc1.Cc1ccc(C=O)cc1
• InChI: InChI=1S/C28H41N9O.C26H38N8.C18H30N8.C10H13NO2.C8H8O.C4H9N/c1-4-34-16-18-36(19-17-34)25-24-26(37(21-29-24)15-7-14-35-12-5-6-13-35)31-28(30-25)32-27(38)23-10-8-22(9-11-23)20-33(2)3;1-3-31-15-17-33(18-16-31)24-23-25(34(20-28-23)14-6-13-32-11-4-5-12-32)30-26(29-24)27-19-22-9-7-21(2)8-10-22;1-2-23-10-12-25(13-11-23)16-15-17(22-18(19)21-16)26(14-20-15)9-5-8-24-6-3-4-7-24;1-11(2)7-8-3-5-9(6-4-8)10(12)13;1-7-2-4-8(6-9)5-3-7;1-2-4-5-3-1/h8-11,21H,4-7,12-20H2,1-3H3,(H,30,31,32,38);7-10,20H,3-6,11-19H2,1-2H3,(H,27,29,30);14H,2-13H2,1H3,(H2,19,21,22);3-6H,7H2,1-2H3,(H,12,13);2-6H,1H3;5H,1-4H2
• InChIKey: HKZQUJHBMVUANJ-UHFFFAOYSA-N
• XLogP: 10.80
• TPSA: 299.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 29
• Rotatable Bonds: 29
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1711.33
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine?

The IUPAC name of 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine (CID 158510590) is 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine.

What is the SMILES notation for 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine?

The canonical SMILES for 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine is C1CCNC1.CCN1CCN(c2nc(N)nc3c2ncn3CCCN2CCCC2)CC1.CCN1CCN(c2nc(NC(=O)c3ccc(CN(C)C)cc3)nc3c2ncn3CCCN2CCCC2)CC1.CCN1CCN(c2nc(NCc3ccc(C)cc3)nc3c2ncn3CCCN2CCCC2)CC1.CN(C)Cc1ccc(C(=O)O)cc1.Cc1ccc(C=O)cc1.

What is the InChIKey of 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine?

The InChIKey is HKZQUJHBMVUANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N9O.C26H38N8.C18H30N8.C10H13NO2.C8H8O.C4H9N/c1-4-34-16-18-36(19-17-34)25-24-26(37(21-29-24)15-7-14-35-12-5-6-13-35)31-28(30-25)32-27(38)23-10-8-22(9-11-23)20-33(2)3;1-3-31-15-17-33(18-16-31)24-23-25(34(20-28-23)14-6-13-32-11-4-5-12-32)30-26(29-24)27-19-22-9-7-21(2)8-10-22;1-2-23-10-12-25(13-11-23)16-15-17(22-18(19)21-16)26(14-20-15)9-5-8-24-6-3-4-7-24;1-11(2)7-8-3-5-9(6-4-8)10(12)13;1-7-2-4-8(6-9)5-3-7;1-2-4-5-3-1/h8-11,21H,4-7,12-20H2,1-3H3,(H,30,31,32,38);7-10,20H,3-6,11-19H2,1-2H3,(H,27,29,30);14H,2-13H2,1H3,(H2,19,21,22);3-6H,7H2,1-2H3,(H,12,13);2-6H,1H3;5H,1-4H2.

What are the key properties of 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine?

4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine has a molecular weight of 1711.33 g/mol, XLogP of 10.80, 29 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(dimethylamino)methyl]benzoic acid;4-[(dimethylamino)methyl]-N-[6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-yl]benzamide;6-(4-ethylpiperazin-1-yl)-N-[(4-methylphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;6-(4-ethylpiperazin-1-yl)-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine;4-methylbenzaldehyde;pyrrolidine is sourced from PubChem (CID 158510590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).