5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide

C52H52ClN9O7 — CID 172579909

About 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide (PubChem CID 172579909) has the molecular formula C52H52ClN9O7 and a molecular weight of 950.50 g/mol. Its IUPAC name is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
• PubChem CID: 172579909
• Molecular Formula: C52H52ClN9O7
• Molecular Weight: 950.50 g/mol
• Exact Mass: 949.37
• IUPAC Name: 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide
• SMILES: CCc1c(-c2ccc(C(=O)NCCC(=O)NCCOCCOCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)nc2)cnc(N)c1-c1ccc(O)cc1
• InChI: InChI=1S/C52H52ClN9O7/c1-4-38-41(30-59-49(54)48(38)32-6-10-36(63)11-7-32)35-8-13-43(58-29-35)51(66)56-17-15-47(64)55-18-21-67-23-24-68-22-19-57-50(65)39-26-37(12-5-31(39)2)69-52-60-44-27-40(42(53)28-45(44)61-52)33-9-14-46-34(25-33)16-20-62(46)3/h5-14,16,20,25-30,63H,4,15,17-19,21-24H2,1-3H3,(H2,54,59)(H,55,64)(H,56,66)(H,57,65)(H,60,61)
• InChIKey: NNRIPIYROKZRQA-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 220.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.50
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?

The IUPAC name of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide (CID 172579909) is 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide is CCc1c(-c2ccc(C(=O)NCCC(=O)NCCOCCOCCNC(=O)c3cc(Oc4nc5cc(-c6ccc7c(ccn7C)c6)c(Cl)cc5[nH]4)ccc3C)nc2)cnc(N)c1-c1ccc(O)cc1.

What is the InChIKey of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?

The InChIKey is NNRIPIYROKZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52ClN9O7/c1-4-38-41(30-59-49(54)48(38)32-6-10-36(63)11-7-32)35-8-13-43(58-29-35)51(66)56-17-15-47(64)55-18-21-67-23-24-68-22-19-57-50(65)39-26-37(12-5-31(39)2)69-52-60-44-27-40(42(53)28-45(44)61-52)33-9-14-46-34(25-33)16-20-62(46)3/h5-14,16,20,25-30,63H,4,15,17-19,21-24H2,1-3H3,(H2,54,59)(H,55,64)(H,56,66)(H,57,65)(H,60,61).

What are the key properties of 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide?

5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide has a molecular weight of 950.50 g/mol, XLogP of 8.15, 20 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-amino-4-ethyl-5-(4-hydroxyphenyl)-3-pyridinyl]-N-[3-[2-[2-[2-[[5-[[6-chloro-5-(1-methylindol-5-yl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoyl]amino]ethoxy]ethoxy]ethylamino]-3-oxopropyl]pyridine-2-carboxamide is sourced from PubChem (CID 172579909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).