N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine

C21H24N4O2 — CID 126771271

IUPACN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
SMILESCc1cc(C)nc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H24N4O2/c1-14-9-15(2)23-20(10-14)22-12-17-13-25(3)24-21(17)16-5-6-18-19(11-16)27-8-4-7-26-18/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,22,23)
InChIKeyISFYKSDRSREAMN-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.87
Rot. Bonds4

About N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine

N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine (PubChem CID 126771271) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine.

Molecular Properties

Compound NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
PubChem CID126771271
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine
SMILESCc1cc(C)nc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C21H24N4O2/c1-14-9-15(2)23-20(10-14)22-12-17-13-25(3)24-21(17)16-5-6-18-19(11-16)27-8-4-7-26-18/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,22,23)
InChIKeyISFYKSDRSREAMN-UHFFFAOYSA-N
XLogP3.87
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine?
The IUPAC name of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine (CID 126771271) is N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine.
What is the SMILES notation for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine?
The canonical SMILES for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine is Cc1cc(C)nc(NCc2cn(C)nc2-c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine?
The InChIKey is ISFYKSDRSREAMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-14-9-15(2)23-20(10-14)22-12-17-13-25(3)24-21(17)16-5-6-18-19(11-16)27-8-4-7-26-18/h5-6,9-11,13H,4,7-8,12H2,1-3H3,(H,22,23).
What are the key properties of N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine?
N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine has a molecular weight of 364.45 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]methyl]-4,6-dimethylpyridin-2-amine is sourced from PubChem (CID 126771271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).