4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine

C56H65ClN12O4 — CID 146227843

IUPAC4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine
SMILESCOc1ccc(OCCCc2nc3cc(C)cnc3n2CC(N)c2c(Cl)cnc3c2nc(CCCOc2ccccc2)n3CC(N)c2c(C)cnc3c2nc(CCCOc2ccccc2)n3CCCCN)cc1
InChIInChI=1S/C56H65ClN12O4/c1-37-31-46-54(61-32-37)68(47(64-46)19-12-30-73-42-24-22-39(70-3)23-25-42)36-45(60)51-43(57)34-63-56-53(51)66-49(21-14-29-72-41-17-8-5-9-18-41)69(56)35-44(59)50-38(2)33-62-55-52(50)65-48(67(55)27-11-10-26-58)20-13-28-71-40-15-6-4-7-16-40/h4-9,15-18,22-25,31-34,44-45H,10-14,19-21,26-30,35-36,58-60H2,1-3H3
InChIKeyXOOZLDUKQUKIRJ-UHFFFAOYSA-N
MW1005.67 g/mol
LogP9.37
Rot. Bonds26

About 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine

4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine (PubChem CID 146227843) has the molecular formula C56H65ClN12O4 and a molecular weight of 1005.67 g/mol. Its IUPAC name is 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine.

Molecular Properties

Compound Name4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine
PubChem CID146227843
Molecular FormulaC56H65ClN12O4
Molecular Weight1005.67 g/mol
Exact Mass1004.49
IUPAC Name4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine
SMILESCOc1ccc(OCCCc2nc3cc(C)cnc3n2CC(N)c2c(Cl)cnc3c2nc(CCCOc2ccccc2)n3CC(N)c2c(C)cnc3c2nc(CCCOc2ccccc2)n3CCCCN)cc1
InChIInChI=1S/C56H65ClN12O4/c1-37-31-46-54(61-32-37)68(47(64-46)19-12-30-73-42-24-22-39(70-3)23-25-42)36-45(60)51-43(57)34-63-56-53(51)66-49(21-14-29-72-41-17-8-5-9-18-41)69(56)35-44(59)50-38(2)33-62-55-52(50)65-48(67(55)27-11-10-26-58)20-13-28-71-40-15-6-4-7-16-40/h4-9,15-18,22-25,31-34,44-45H,10-14,19-21,26-30,35-36,58-60H2,1-3H3
InChIKeyXOOZLDUKQUKIRJ-UHFFFAOYSA-N
XLogP9.37
TPSA207.11 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001005.67
LogP ≤ 59.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine?
The IUPAC name of 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine (CID 146227843) is 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine.
What is the SMILES notation for 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine?
The canonical SMILES for 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine is COc1ccc(OCCCc2nc3cc(C)cnc3n2CC(N)c2c(Cl)cnc3c2nc(CCCOc2ccccc2)n3CC(N)c2c(C)cnc3c2nc(CCCOc2ccccc2)n3CCCCN)cc1.
What is the InChIKey of 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine?
The InChIKey is XOOZLDUKQUKIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65ClN12O4/c1-37-31-46-54(61-32-37)68(47(64-46)19-12-30-73-42-24-22-39(70-3)23-25-42)36-45(60)51-43(57)34-63-56-53(51)66-49(21-14-29-72-41-17-8-5-9-18-41)69(56)35-44(59)50-38(2)33-62-55-52(50)65-48(67(55)27-11-10-26-58)20-13-28-71-40-15-6-4-7-16-40/h4-9,15-18,22-25,31-34,44-45H,10-14,19-21,26-30,35-36,58-60H2,1-3H3.
What are the key properties of 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine?
4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine has a molecular weight of 1005.67 g/mol, XLogP of 9.37, 26 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-[1-amino-2-[7-[1-amino-2-[2-[3-(4-methoxyphenoxy)propyl]-6-methylimidazo[4,5-b]pyridin-3-yl]ethyl]-6-chloro-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]ethyl]-6-methyl-2-(3-phenoxypropyl)imidazo[4,5-b]pyridin-3-yl]butan-1-amine is sourced from PubChem (CID 146227843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).