3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid

C17H19N7O4 — CID 175250846

IUPAC3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid
SMILESNc1nc2cc(C3NN(CCOCCC(=O)O)c4ncnc(N)c43)ccc2o1
InChIInChI=1S/C17H19N7O4/c18-15-13-14(9-1-2-11-10(7-9)22-17(19)28-11)23-24(16(13)21-8-20-15)4-6-27-5-3-12(25)26/h1-2,7-8,14,23H,3-6H2,(H2,19,22)(H,25,26)(H2,18,20,21)
InChIKeyDGORDJGMJOXXAR-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.69
Rot. Bonds7

About 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid

3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid (PubChem CID 175250846) has the molecular formula C17H19N7O4 and a molecular weight of 385.38 g/mol. Its IUPAC name is 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid
PubChem CID175250846
Molecular FormulaC17H19N7O4
Molecular Weight385.38 g/mol
Exact Mass385.15
IUPAC Name3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid
SMILESNc1nc2cc(C3NN(CCOCCC(=O)O)c4ncnc(N)c43)ccc2o1
InChIInChI=1S/C17H19N7O4/c18-15-13-14(9-1-2-11-10(7-9)22-17(19)28-11)23-24(16(13)21-8-20-15)4-6-27-5-3-12(25)26/h1-2,7-8,14,23H,3-6H2,(H2,19,22)(H,25,26)(H2,18,20,21)
InChIKeyDGORDJGMJOXXAR-UHFFFAOYSA-N
XLogP0.69
TPSA165.65 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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
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
1-[4-[[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]-5-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentan-3-one
CID 157346664
1-[4-[6-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]pyrimidin-4-yl]piperazin-1-yl]-3-[2-(2-methoxyethoxy)ethoxy]propan-1-one
CID 153276529
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
1-acetyl-4'-amino-5'-(2-amino-1,3-benzoxazol-5-yl)spiro[azetidine-3,7'-pyrrolo[3,2-d]pyrimidine]-6'-one
CID 142608602
(Z)-2-amino-4-(2-amino-1,3-benzoxazol-5-yl)but-2-enoic acid
CID 155758856
1-(2-amino-1,3-benzoxazol-5-yl)propan-1-one
CID 15750383
N-[4-[[6-amino-5-(2-amino-1,3-benzoxazole-5-carboximidoyl)pyrimidin-4-yl]amino]butyl]-3-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 170107372
8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-1-[2-[4-oxo-4-[2-[4-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)piperazin-1-yl]pyrimidin-5-yl]butoxy]ethoxy]octan-3-one
CID 159724308
5-(4-amino-1-propylpyrazolo[3,4-d]pyrimidin-3-yl)-1,3-benzoxazol-2-amine
CID 154677705

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid (CID 175250846) is 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid is Nc1nc2cc(C3NN(CCOCCC(=O)O)c4ncnc(N)c43)ccc2o1.
What is the InChIKey of 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid?
The InChIKey is DGORDJGMJOXXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O4/c18-15-13-14(9-1-2-11-10(7-9)22-17(19)28-11)23-24(16(13)21-8-20-15)4-6-27-5-3-12(25)26/h1-2,7-8,14,23H,3-6H2,(H2,19,22)(H,25,26)(H2,18,20,21).
What are the key properties of 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid?
3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid has a molecular weight of 385.38 g/mol, XLogP of 0.69, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)-2,3-dihydropyrazolo[3,4-d]pyrimidin-1-yl]ethoxy]propanoic acid is sourced from PubChem (CID 175250846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).