4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one

C110H127N19O9S — CID 159470664

About 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one

4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one (PubChem CID 159470664) has the molecular formula C110H127N19O9S and a molecular weight of 1891.42 g/mol. Its IUPAC name is 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one.

Molecular Properties

• Compound Name: 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
• PubChem CID: 159470664
• Molecular Formula: C110H127N19O9S
• Molecular Weight: 1891.42 g/mol
• Exact Mass: 1889.98
• IUPAC Name: 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one
• SMILES: CC(=O)CC(NCc1ccc(-c2ccn[nH]2)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ncc5c4)ccc3n2CCc2ccc(CO)cc2)cc1
• InChI: InChI=1S/C40H46N6O2.C38H42N6O4.C32H39N7O3S/c1-4-19-45(20-5-2)35-14-11-32(12-15-35)40-43-38-24-33(13-17-39(38)46(40)21-18-29-6-8-30(27-47)9-7-29)37(22-28(3)48)41-25-31-10-16-36-34(23-31)26-42-44-36;1-26(48)20-35(39-23-29-6-12-34-32(21-29)24-40-42-34)31-9-13-37-36(22-31)41-38(44(37)15-14-27-2-4-28(25-47)5-3-27)30-7-10-33(11-8-30)43(16-18-45)17-19-46;1-22(42)19-28(34-21-26-8-10-31(43-26)27-11-13-35-37-27)24-5-9-30-29(20-24)36-32(39(30)14-2-12-33)23-3-6-25(7-4-23)38(15-17-40)16-18-41/h6-17,23-24,26,37,41,47H,4-5,18-22,25,27H2,1-3H3,(H,42,44);2-13,21-22,24,35,39,45-47H,14-20,23,25H2,1H3,(H,40,42);3-11,13,20,28,34,40-41H,2,12,14-19,21,33H2,1H3,(H,35,37)
• InChIKey: LVTJBZPSIFEOGH-UHFFFAOYSA-N
• XLogP: 16.77
• TPSA: 383.92 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 48
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1891.42
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?

The IUPAC name of 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one (CID 159470664) is 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one.

What is the SMILES notation for 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?

The canonical SMILES for 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one is CC(=O)CC(NCc1ccc(-c2ccn[nH]2)s1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCCN.CC(=O)CC(NCc1ccc2[nH]ncc2c1)c1ccc2c(c1)nc(-c1ccc(N(CCO)CCO)cc1)n2CCc1ccc(CO)cc1.CCCN(CCC)c1ccc(-c2nc3cc(C(CC(C)=O)NCc4ccc5[nH]ncc5c4)ccc3n2CCc2ccc(CO)cc2)cc1.

What is the InChIKey of 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?

The InChIKey is LVTJBZPSIFEOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46N6O2.C38H42N6O4.C32H39N7O3S/c1-4-19-45(20-5-2)35-14-11-32(12-15-35)40-43-38-24-33(13-17-39(38)46(40)21-18-29-6-8-30(27-47)9-7-29)37(22-28(3)48)41-25-31-10-16-36-34(23-31)26-42-44-36;1-26(48)20-35(39-23-29-6-12-34-32(21-29)24-40-42-34)31-9-13-37-36(22-31)41-38(44(37)15-14-27-2-4-28(25-47)5-3-27)30-7-10-33(11-8-30)43(16-18-45)17-19-46;1-22(42)19-28(34-21-26-8-10-31(43-26)27-11-13-35-37-27)24-5-9-30-29(20-24)36-32(39(30)14-2-12-33)23-3-6-25(7-4-23)38(15-17-40)16-18-41/h6-17,23-24,26,37,41,47H,4-5,18-22,25,27H2,1-3H3,(H,42,44);2-13,21-22,24,35,39,45-47H,14-20,23,25H2,1H3,(H,40,42);3-11,13,20,28,34,40-41H,2,12,14-19,21,33H2,1H3,(H,35,37).

What are the key properties of 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one?

4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one has a molecular weight of 1891.42 g/mol, XLogP of 16.77, 48 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(3-aminopropyl)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]benzimidazol-5-yl]-4-[[5-(1H-pyrazol-5-yl)thiophen-2-yl]methylamino]butan-2-one;4-[2-[4-[bis(2-hydroxyethyl)amino]phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one;4-[2-[4-(dipropylamino)phenyl]-1-[2-[4-(hydroxymethyl)phenyl]ethyl]benzimidazol-5-yl]-4-(1H-indazol-5-ylmethylamino)butan-2-one is sourced from PubChem (CID 159470664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).