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

C26H25N5O3 — CID 126484197

IUPAC4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1ccc([C@H]2COc3cc(Cn4cnc5cc(C#CC(C)(C)N)cnc54)ccc3O2)cn1
InChIInChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1
InChIKeyDRBFONOVLOXKJM-HSZRJFAPSA-N
MW455.52 g/mol
LogP3.48
Rot. Bonds4

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

4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (PubChem CID 126484197) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound Name4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
PubChem CID126484197
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine
SMILESCOc1ccc([C@H]2COc3cc(Cn4cnc5cc(C#CC(C)(C)N)cnc54)ccc3O2)cn1
InChIInChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1
InChIKeyDRBFONOVLOXKJM-HSZRJFAPSA-N
XLogP3.48
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-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-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The IUPAC name of 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine (CID 126484197) is 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is COc1ccc([C@H]2COc3cc(Cn4cnc5cc(C#CC(C)(C)N)cnc54)ccc3O2)cn1.
What is the InChIKey of 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
The InChIKey is DRBFONOVLOXKJM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-26(2,27)9-8-17-10-20-25(29-12-17)31(16-30-20)14-18-4-6-21-22(11-18)33-15-23(34-21)19-5-7-24(32-3)28-13-19/h4-7,10-13,16,23H,14-15,27H2,1-3H3/t23-/m1/s1.
What are the key properties of 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine?
4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine has a molecular weight of 455.52 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-2-(6-methoxy-3-pyridinyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methyl]imidazo[4,5-b]pyridin-6-yl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 126484197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).