2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol

C85H75Cl3N18O11 — CID 159963342

About 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol (PubChem CID 159963342) has the molecular formula C85H75Cl3N18O11 and a molecular weight of 1631.01 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol
• PubChem CID: 159963342
• Molecular Formula: C85H75Cl3N18O11
• Molecular Weight: 1631.01 g/mol
• Exact Mass: 1628.49
• IUPAC Name: 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol
• SMILES: COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-].NCCO.Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO
• InChI: InChI=1S/C28H23ClN6O4.C28H25ClN6O2.C27H20ClN5O4.C2H7NO/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38;29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)35(27)17-20-7-10-25(28(30)34-20)33-13-14-36;1-36-26-13-8-19(31-27(26)33(34)35)16-32-24(11-12-25(32)22-4-2-3-5-23(22)28)18-6-9-20(10-7-18)37-21-14-29-17-30-15-21;3-1-2-4/h1-12,15-16,18,32,36H,13-14,17H2;1-12,15-16,18,33,36H,13-14,17H2,(H2,30,34);2-15,17H,16H2,1H3;4H,1-3H2
• InChIKey: ODPNIMCRGQPYQM-UHFFFAOYSA-N
• XLogP: 16.66
• TPSA: 390.79 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1631.01
LogP ≤ 5	16.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?

The IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol (CID 159963342) is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol.

What is the SMILES notation for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?

The canonical SMILES for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol is COc1ccc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)nc1[N+](=O)[O-].NCCO.Nc1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.O=[N+]([O-])c1nc(Cn2c(-c3ccc(Oc4cncnc4)cc3)ccc2-c2ccccc2Cl)ccc1NCCO.

What is the InChIKey of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?

The InChIKey is ODPNIMCRGQPYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClN6O4.C28H25ClN6O2.C27H20ClN5O4.C2H7NO/c29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)39-22-15-30-18-31-16-22)34(27)17-20-7-10-25(32-13-14-36)28(33-20)35(37)38;29-24-4-2-1-3-23(24)27-12-11-26(19-5-8-21(9-6-19)37-22-15-31-18-32-16-22)35(27)17-20-7-10-25(28(30)34-20)33-13-14-36;1-36-26-13-8-19(31-27(26)33(34)35)16-32-24(11-12-25(32)22-4-2-3-5-23(22)28)18-6-9-20(10-7-18)37-21-14-29-17-30-15-21;3-1-2-4/h1-12,15-16,18,32,36H,13-14,17H2;1-12,15-16,18,33,36H,13-14,17H2,(H2,30,34);2-15,17H,16H2,1H3;4H,1-3H2.

What are the key properties of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol?

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol has a molecular weight of 1631.01 g/mol, XLogP of 16.66, 28 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol;2-aminoethanol;5-[4-[5-(2-chlorophenyl)-1-[(5-methoxy-6-nitro-2-pyridinyl)methyl]pyrrol-2-yl]phenoxy]pyrimidine;2-[[6-[[2-(2-chlorophenyl)-5-(4-pyrimidin-5-yloxyphenyl)pyrrol-1-yl]methyl]-2-nitro-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 159963342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).