6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine

C27H25FN4O3 — CID 139356098

IUPAC6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNCc2cccc(F)n2)cc1
InChIInChI=1S/C27H25FN4O3/c1-33-27-23(13-12-22(32-27)21-5-3-6-24-26(21)35-15-14-34-24)30-19-10-8-18(9-11-19)16-29-17-20-4-2-7-25(28)31-20/h2-13,29-30H,14-17H2,1H3
InChIKeyJLCSGEHLCJQXET-UHFFFAOYSA-N
MW472.52 g/mol
LogP5.10
Rot. Bonds8

About 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine

6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine (PubChem CID 139356098) has the molecular formula C27H25FN4O3 and a molecular weight of 472.52 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine
PubChem CID139356098
Molecular FormulaC27H25FN4O3
Molecular Weight472.52 g/mol
Exact Mass472.19
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine
SMILESCOc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNCc2cccc(F)n2)cc1
InChIInChI=1S/C27H25FN4O3/c1-33-27-23(13-12-22(32-27)21-5-3-6-24-26(21)35-15-14-34-24)30-19-10-8-18(9-11-19)16-29-17-20-4-2-7-25(28)31-20/h2-13,29-30H,14-17H2,1H3
InChIKeyJLCSGEHLCJQXET-UHFFFAOYSA-N
XLogP5.10
TPSA77.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

RAS inhibitor Abd-7
CID 134812710
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-1,3-dioxan-5-amine
CID 146503169
N-[(5-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 44529281
1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-N-[(5-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]piperidin-4-amine;hydrochloride
CID 44529733
N-[(5-ethyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 44529821
N'-[[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]-2-methoxy-3-pyridinyl]methyl]ethane-1,2-diamine
CID 166636210
(6aS,7R,12aS)-9-methoxy-7-phenyl-6a,7,12,12a-tetrahydro-6H-chromeno[4,3-b][1,5]naphthyridine
CID 155552488
4-(2,3-Dihydro-1,4-benzodioxin-6-ylmethylamino)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]cyclohexan-1-ol
CID 162668295
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-yl]ethanamine
CID 177643089
N-[[(3R)-5-[5-[3-[(dimethylamino)methyl]anilino]-6-methoxy-2-pyridinyl]-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxane-4-carboxamide
CID 134812709
4-N-[5-(4-fluorophenoxy)-6-methoxy-2-methylquinolin-8-yl]pentane-1,4-diamine
CID 328163
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CID 141703679

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine (CID 139356098) is 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine is COc1nc(-c2cccc3c2OCCO3)ccc1Nc1ccc(CNCc2cccc(F)n2)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine?
The InChIKey is JLCSGEHLCJQXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O3/c1-33-27-23(13-12-22(32-27)21-5-3-6-24-26(21)35-15-14-34-24)30-19-10-8-18(9-11-19)16-29-17-20-4-2-7-25(28)31-20/h2-13,29-30H,14-17H2,1H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine?
6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine has a molecular weight of 472.52 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-5-yl)-N-[4-[[(6-fluoro-2-pyridinyl)methylamino]methyl]phenyl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 139356098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).