[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

C22H27N5O4 — CID 3848621

IUPAC[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cnc4cc(C)nn4c3C)CC2)o1
InChIInChI=1S/C22H27N5O4/c1-15-11-21-23-12-20(16(2)27(21)24-15)22(29)26-8-4-7-25(9-10-26)13-18-5-6-19(31-18)14-30-17(3)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3
InChIKeyUJWWPOTYOVTNPB-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.35
Rot. Bonds5

About [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate

[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 3848621) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
PubChem CID3848621
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Name[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
SMILESCC(=O)OCc1ccc(CN2CCCN(C(=O)c3cnc4cc(C)nn4c3C)CC2)o1
InChIInChI=1S/C22H27N5O4/c1-15-11-21-23-12-20(16(2)27(21)24-15)22(29)26-8-4-7-25(9-10-26)13-18-5-6-19(31-18)14-30-17(3)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3
InChIKeyUJWWPOTYOVTNPB-UHFFFAOYSA-N
XLogP2.35
TPSA93.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-[[4-(3-bromo-2-fluorobenzoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23826724
[5-[[4-(2-phenylquinoline-4-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3798053
(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)-[4-(2-phenylethyl)piperazin-1-yl]methanone
CID 24641599
[5-[[4-(3-methylsulfanylpropanoyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 5170898
[5-[[4-[2-[2-(2-methoxyethoxy)ethoxy]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 74227633
methyl 1-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-3-methylazetidine-3-carboxylate
CID 126422950
(3,5-dimethylpiperidin-1-yl)-(2,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl)methanone
CID 42938714
[5-[[4-[2-(1-adamantyl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3853223
1-[4-(7-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-6-carbonyl)piperazin-1-yl]ethanone
CID 3983688
[5-[[4-[2-(3-methyl-1-benzothiophen-2-yl)acetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 3449142
[5-[[4-[2-(2,3-difluorophenyl)-2-hydroxyacetyl]-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23819923
(7-amino-2-methylpyrazolo[1,5-a]pyrimidin-6-yl)-[4-hydroxy-4-(pyrrolidin-1-ylmethyl)azepan-1-yl]methanone
CID 110143428

Frequently Asked Questions

What is the IUPAC name of [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate (CID 3848621) is [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is CC(=O)OCc1ccc(CN2CCCN(C(=O)c3cnc4cc(C)nn4c3C)CC2)o1.
What is the InChIKey of [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is UJWWPOTYOVTNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-15-11-21-23-12-20(16(2)27(21)24-15)22(29)26-8-4-7-25(9-10-26)13-18-5-6-19(31-18)14-30-17(3)28/h5-6,11-12H,4,7-10,13-14H2,1-3H3.
What are the key properties of [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate?
[5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 425.49 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[4-(2,7-dimethylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 3848621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).