[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone

C21H25N5O3 — CID 146114344

IUPAC[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone
SMILESCN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)c1cccc3c1OCCCO3)C2
InChIInChI=1S/C21H25N5O3/c1-25-10-15(16-6-7-23-20(22)24-16)21(11-25)12-26(13-21)19(27)14-4-2-5-17-18(14)29-9-3-8-28-17/h2,4-7,15H,3,8-13H2,1H3,(H2,22,23,24)
InChIKeyIKZSZWQQHPQXLR-UHFFFAOYSA-N
MW395.46 g/mol
LogP1.39
Rot. Bonds2

About [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone

[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone (PubChem CID 146114344) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone.

Molecular Properties

Compound Name[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone
PubChem CID146114344
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone
SMILESCN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)c1cccc3c1OCCCO3)C2
InChIInChI=1S/C21H25N5O3/c1-25-10-15(16-6-7-23-20(22)24-16)21(11-25)12-26(13-21)19(27)14-4-2-5-17-18(14)29-9-3-8-28-17/h2,4-7,15H,3,8-13H2,1H3,(H2,22,23,24)
InChIKeyIKZSZWQQHPQXLR-UHFFFAOYSA-N
XLogP1.39
TPSA93.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone?
The IUPAC name of [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone (CID 146114344) is [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone.
What is the SMILES notation for [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone?
The canonical SMILES for [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone is CN1CC(c2ccnc(N)n2)C2(C1)CN(C(=O)c1cccc3c1OCCCO3)C2.
What is the InChIKey of [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone?
The InChIKey is IKZSZWQQHPQXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-25-10-15(16-6-7-23-20(22)24-16)21(11-25)12-26(13-21)19(27)14-4-2-5-17-18(14)29-9-3-8-28-17/h2,4-7,15H,3,8-13H2,1H3,(H2,22,23,24).
What are the key properties of [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone?
[5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone has a molecular weight of 395.46 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-aminopyrimidin-4-yl)-7-methyl-2,7-diazaspiro[3.4]octan-2-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)methanone is sourced from PubChem (CID 146114344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).