4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid

C25H28N6O4 — CID 67120081

IUPAC4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid
SMILESCCCNCC(CCC(=O)O)n1nc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H28N6O4/c1-2-13-27-14-17(5-12-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-3-8-19(9-4-16)35-20-10-6-18(32)7-11-20/h3-4,6-11,15,17,27,32H,2,5,12-14H2,1H3,(H,33,34)(H2,26,28,29)
InChIKeySBVQTGIZUBHEFX-UHFFFAOYSA-N
MW476.54 g/mol
LogP3.98
Rot. Bonds11

About 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid

4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid (PubChem CID 67120081) has the molecular formula C25H28N6O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid.

Molecular Properties

Compound Name4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid
PubChem CID67120081
Molecular FormulaC25H28N6O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid
SMILESCCCNCC(CCC(=O)O)n1nc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIInChI=1S/C25H28N6O4/c1-2-13-27-14-17(5-12-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-3-8-19(9-4-16)35-20-10-6-18(32)7-11-20/h3-4,6-11,15,17,27,32H,2,5,12-14H2,1H3,(H,33,34)(H2,26,28,29)
InChIKeySBVQTGIZUBHEFX-UHFFFAOYSA-N
XLogP3.98
TPSA148.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.54
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid?
The IUPAC name of 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid (CID 67120081) is 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid.
What is the SMILES notation for 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid?
The canonical SMILES for 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid is CCCNCC(CCC(=O)O)n1nc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21.
What is the InChIKey of 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid?
The InChIKey is SBVQTGIZUBHEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O4/c1-2-13-27-14-17(5-12-21(33)34)31-25-22(24(26)28-15-29-25)23(30-31)16-3-8-19(9-4-16)35-20-10-6-18(32)7-11-20/h3-4,6-11,15,17,27,32H,2,5,12-14H2,1H3,(H,33,34)(H2,26,28,29).
What are the key properties of 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid?
4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid has a molecular weight of 476.54 g/mol, XLogP of 3.98, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-3-[4-(4-hydroxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]-5-(propylamino)pentanoic acid is sourced from PubChem (CID 67120081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).