4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine

C28H28FN5O3 — CID 137405034

IUPAC4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(C2COc3c(C)c(Cn4cnc5cc(C#CC(C)(C)N)cnc54)c(C)c(F)c3O2)cn1
InChIInChI=1S/C28H28FN5O3/c1-16-20(13-34-15-33-21-10-18(11-32-27(21)34)8-9-28(3,4)30)17(2)25-26(24(16)29)37-22(14-36-25)19-6-7-23(35-5)31-12-19/h6-7,10-12,15,22H,13-14,30H2,1-5H3
InChIKeySRUZFHAIPXHYLO-UHFFFAOYSA-N
MW501.56 g/mol
LogP4.24
Rot. Bonds4

About 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine

4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (PubChem CID 137405034) has the molecular formula C28H28FN5O3 and a molecular weight of 501.56 g/mol. Its IUPAC name is 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
PubChem CID137405034
Molecular FormulaC28H28FN5O3
Molecular Weight501.56 g/mol
Exact Mass501.22
IUPAC Name4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1ccc(C2COc3c(C)c(Cn4cnc5cc(C#CC(C)(C)N)cnc54)c(C)c(F)c3O2)cn1
InChIInChI=1S/C28H28FN5O3/c1-16-20(13-34-15-33-21-10-18(11-32-27(21)34)8-9-28(3,4)30)17(2)25-26(24(16)29)37-22(14-36-25)19-6-7-23(35-5)31-12-19/h6-7,10-12,15,22H,13-14,30H2,1-5H3
InChIKeySRUZFHAIPXHYLO-UHFFFAOYSA-N
XLogP4.24
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.56
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (CID 137405034) is 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is COc1ccc(C2COc3c(C)c(Cn4cnc5cc(C#CC(C)(C)N)cnc54)c(C)c(F)c3O2)cn1.
What is the InChIKey of 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The InChIKey is SRUZFHAIPXHYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5O3/c1-16-20(13-34-15-33-21-10-18(11-32-27(21)34)8-9-28(3,4)30)17(2)25-26(24(16)29)37-22(14-36-25)19-6-7-23(35-5)31-12-19/h6-7,10-12,15,22H,13-14,30H2,1-5H3.
What are the key properties of 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 501.56 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-fluoro-3-(6-methoxy-3-pyridinyl)-6,8-dimethyl-2,3-dihydro-1,4-benzodioxin-7-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 137405034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).