N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea

C125H128N30O10 — CID 157226207

About N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea

N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (PubChem CID 157226207) has the molecular formula C125H128N30O10 and a molecular weight of 2210.60 g/mol. Its IUPAC name is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

Molecular Properties

• Compound Name: N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• PubChem CID: 157226207
• Molecular Formula: C125H128N30O10
• Molecular Weight: 2210.60 g/mol
• Exact Mass: 2209.04
• IUPAC Name: N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea
• SMILES: CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3o2)cc1.CN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1.O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCCN5CCC(O)CC5)cc4)nc23)cc1.c1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3o2)cc1
• InChI: InChI=1S/C34H38N8O3.C34H37N7O4.C31H32N8O2.C26H21N7O/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27;42-28-16-20-41(21-17-28)19-4-22-44-29-13-9-25(10-14-29)32-40-30-31(36-23-37-33(30)45-32)35-18-15-24-7-11-27(12-8-24)39-34(43)38-26-5-2-1-3-6-26;1-39(2)18-5-19-40-24-14-10-22(11-15-24)29-38-27-28(33-20-34-30(27)41-29)32-17-16-21-8-12-23(13-9-21)35-31-36-25-6-3-4-7-26(25)37-31;1-2-6-18(7-3-1)24-33-22-23(28-16-29-25(22)34-24)27-15-14-17-10-12-19(13-11-17)30-26-31-20-8-4-5-9-21(20)32-26/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43);1-3,5-14,23,28,42H,4,15-22H2,(H,35,36,37)(H2,38,39,43);3-4,6-15,20H,5,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,37);1-13,16H,14-15H2,(H,27,28,29)(H2,30,31,32)
• InChIKey: ATOIHCXGZWCZNS-UHFFFAOYSA-N
• XLogP: 22.86
• TPSA: 479.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 43
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2210.60
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?

The IUPAC name of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea (CID 157226207) is N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea.

What is the SMILES notation for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?

The canonical SMILES for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is CN(C)CCCOc1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3o2)cc1.CN1CCN(CCCOc2ccc(-c3nc4c(NCCc5ccc(NC(=O)Nc6ccccc6)cc5)ncnc4o3)cc2)CC1.O=C(Nc1ccccc1)Nc1ccc(CCNc2ncnc3oc(-c4ccc(OCCCN5CCC(O)CC5)cc4)nc23)cc1.c1ccc(-c2nc3c(NCCc4ccc(Nc5nc6ccccc6[nH]5)cc4)ncnc3o2)cc1.

What is the InChIKey of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?

The InChIKey is ATOIHCXGZWCZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8O3.C34H37N7O4.C31H32N8O2.C26H21N7O/c1-41-19-21-42(22-20-41)18-5-23-44-29-14-10-26(11-15-29)32-40-30-31(36-24-37-33(30)45-32)35-17-16-25-8-12-28(13-9-25)39-34(43)38-27-6-3-2-4-7-27;42-28-16-20-41(21-17-28)19-4-22-44-29-13-9-25(10-14-29)32-40-30-31(36-23-37-33(30)45-32)35-18-15-24-7-11-27(12-8-24)39-34(43)38-26-5-2-1-3-6-26;1-39(2)18-5-19-40-24-14-10-22(11-15-24)29-38-27-28(33-20-34-30(27)41-29)32-17-16-21-8-12-23(13-9-21)35-31-36-25-6-3-4-7-26(25)37-31;1-2-6-18(7-3-1)24-33-22-23(28-16-29-25(22)34-24)27-15-14-17-10-12-19(13-11-17)30-26-31-20-8-4-5-9-21(20)32-26/h2-4,6-15,24H,5,16-23H2,1H3,(H,35,36,37)(H2,38,39,43);1-3,5-14,23,28,42H,4,15-22H2,(H,35,36,37)(H2,38,39,43);3-4,6-15,20H,5,16-19H2,1-2H3,(H,32,33,34)(H2,35,36,37);1-13,16H,14-15H2,(H,27,28,29)(H2,30,31,32).

What are the key properties of N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea?

N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea has a molecular weight of 2210.60 g/mol, XLogP of 22.86, 43 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-[4-[3-(dimethylamino)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;N-[2-[4-(1H-benzimidazol-2-ylamino)phenyl]ethyl]-2-phenyl-[1,3]oxazolo[5,4-d]pyrimidin-7-amine;1-[4-[2-[[2-[4-[3-(4-hydroxypiperidin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea;1-[4-[2-[[2-[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-yl]amino]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 157226207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).