2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine

C26H28N8O3 — CID 118009802

IUPAC2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1
InChIInChI=1S/C26H28N8O3/c1-26(2,27)23-14-34(32-31-23)19-10-20-25(29-12-19)33(16-30-20)13-17-5-7-21(22(9-17)35-3)37-15-18-6-8-24(36-4)28-11-18/h5-12,14,16H,13,15,27H2,1-4H3
InChIKeyVCLCQJKIOXPDMP-UHFFFAOYSA-N
MW500.56 g/mol
LogP3.25
Rot. Bonds9

About 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine

2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine (PubChem CID 118009802) has the molecular formula C26H28N8O3 and a molecular weight of 500.56 g/mol. Its IUPAC name is 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine
PubChem CID118009802
Molecular FormulaC26H28N8O3
Molecular Weight500.56 g/mol
Exact Mass500.23
IUPAC Name2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine
SMILESCOc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1
InChIInChI=1S/C26H28N8O3/c1-26(2,27)23-14-34(32-31-23)19-10-20-25(29-12-19)33(16-30-20)13-17-5-7-21(22(9-17)35-3)37-15-18-6-8-24(36-4)28-11-18/h5-12,14,16H,13,15,27H2,1-4H3
InChIKeyVCLCQJKIOXPDMP-UHFFFAOYSA-N
XLogP3.25
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine (CID 118009802) is 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine is COc1ccc(COc2ccc(Cn3cnc4cc(-n5cc(C(C)(C)N)nn5)cnc43)cc2OC)cn1.
What is the InChIKey of 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine?
The InChIKey is VCLCQJKIOXPDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O3/c1-26(2,27)23-14-34(32-31-23)19-10-20-25(29-12-19)33(16-30-20)13-17-5-7-21(22(9-17)35-3)37-15-18-6-8-24(36-4)28-11-18/h5-12,14,16H,13,15,27H2,1-4H3.
What are the key properties of 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine?
2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine has a molecular weight of 500.56 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[[3-methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]imidazo[4,5-b]pyridin-6-yl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 118009802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).