4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine

C54H48N6 — CID 135336004

IUPAC4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine
SMILESCCCCn1c(C)nc2ccc(-c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc21
InChIInChI=1S/C54H48N6/c1-3-4-37-60-40(2)55-49-36-35-48(56-52(49)60)41-38-50(58-53(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44)57-51(39-41)59-54(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47/h5-36,38-39H,3-4,37H2,1-2H3,(H2,57,58,59)
InChIKeyAFFUSLMXZMFDNA-UHFFFAOYSA-N
MW781.02 g/mol
LogP12.41
Rot. Bonds14

About 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine

4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine (PubChem CID 135336004) has the molecular formula C54H48N6 and a molecular weight of 781.02 g/mol. Its IUPAC name is 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine.

Molecular Properties

Compound Name4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine
PubChem CID135336004
Molecular FormulaC54H48N6
Molecular Weight781.02 g/mol
Exact Mass780.39
IUPAC Name4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine
SMILESCCCCn1c(C)nc2ccc(-c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc21
InChIInChI=1S/C54H48N6/c1-3-4-37-60-40(2)55-49-36-35-48(56-52(49)60)41-38-50(58-53(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44)57-51(39-41)59-54(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47/h5-36,38-39H,3-4,37H2,1-2H3,(H2,57,58,59)
InChIKeyAFFUSLMXZMFDNA-UHFFFAOYSA-N
XLogP12.41
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.02
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine with MolForge

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Related Compounds

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7-{(1R)-1-phenyl-3-[(4-phenylbicyclo[2.2.2]octan-1-yl)amino]propyl}-3H-[1,2,3]triazolo[4,5-b]pyridin-5-amine
CID 154702630

Frequently Asked Questions

What is the IUPAC name of 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine?
The IUPAC name of 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine (CID 135336004) is 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine.
What is the SMILES notation for 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine?
The canonical SMILES for 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine is CCCCn1c(C)nc2ccc(-c3cc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)nc(NC(c4ccccc4)(c4ccccc4)c4ccccc4)c3)nc21.
What is the InChIKey of 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine?
The InChIKey is AFFUSLMXZMFDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H48N6/c1-3-4-37-60-40(2)55-49-36-35-48(56-52(49)60)41-38-50(58-53(42-23-11-5-12-24-42,43-25-13-6-14-26-43)44-27-15-7-16-28-44)57-51(39-41)59-54(45-29-17-8-18-30-45,46-31-19-9-20-32-46)47-33-21-10-22-34-47/h5-36,38-39H,3-4,37H2,1-2H3,(H2,57,58,59).
What are the key properties of 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine?
4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine has a molecular weight of 781.02 g/mol, XLogP of 12.41, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butyl-2-methylimidazo[4,5-b]pyridin-5-yl)-2-N,6-N-ditritylpyridine-2,6-diamine is sourced from PubChem (CID 135336004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).