butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate

C22H26N8O3 — CID 175892726

IUPACbutyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H26N8O3/c1-2-3-8-32-22(31)29-7-6-13(10-29)11-30-20-17(19(23)25-12-26-20)18(28-30)14-4-5-16-15(9-14)27-21(24)33-16/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H2,24,27)(H2,23,25,26)
InChIKeyFLCWJFKGIFPFRO-UHFFFAOYSA-N
MW450.50 g/mol
LogP3.06
Rot. Bonds6

About butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate

butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 175892726) has the molecular formula C22H26N8O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID175892726
Molecular FormulaC22H26N8O3
Molecular Weight450.50 g/mol
Exact Mass450.21
IUPAC Namebutyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)C1
InChIInChI=1S/C22H26N8O3/c1-2-3-8-32-22(31)29-7-6-13(10-29)11-30-20-17(19(23)25-12-26-20)18(28-30)14-4-5-16-15(9-14)27-21(24)33-16/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H2,24,27)(H2,23,25,26)
InChIKeyFLCWJFKGIFPFRO-UHFFFAOYSA-N
XLogP3.06
TPSA151.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

5-[4-amino-1-(cyclohexylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 158004609
5-(4-amino-1-ethylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 142467589
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705
5-[4-amino-1-(oxolan-2-ylmethyl)pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzoxazol-2-amine
CID 127046076
3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoic acid
CID 175668630
tert-butyl 3-[2-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]ethoxy]propanoate
CID 175669226
3-[6-(2-methoxyethoxy)naphthalen-2-yl]-1-[(1-methylpiperidin-4-yl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 122442416
N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]-3-[3-[4-(5-aminopyrimidin-2-yl)piperazin-1-yl]-3-oxopropoxy]propanamide
CID 142467732
3-(6-ethoxynaphthalen-2-yl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 155548620
5-(4-amino-1-tert-butylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 171614492
2-(4-acetylpiperazin-1-yl)-N-[4-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]butyl]pyrimidine-5-carboxamide
CID 164793354
1-[2-[2-[2-[6-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethoxy]-3-oxohexoxy]ethoxy]ethoxy]ethoxy]non-8-yn-4-one
CID 158101029

Frequently Asked Questions

What is the IUPAC name of butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 175892726) is butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is CCCCOC(=O)N1CCC(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)C1.
What is the InChIKey of butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is FLCWJFKGIFPFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N8O3/c1-2-3-8-32-22(31)29-7-6-13(10-29)11-30-20-17(19(23)25-12-26-20)18(28-30)14-4-5-16-15(9-14)27-21(24)33-16/h4-5,9,12-13H,2-3,6-8,10-11H2,1H3,(H2,24,27)(H2,23,25,26).
What are the key properties of butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate?
butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 450.50 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175892726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).