2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid

C24H25N7O4 — CID 155102851

IUPAC2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H25N7O4/c1-29(14-19(33)34)21-20-22(31(15-26-20)17-6-10-25-11-7-17)28-23(27-21)30-12-8-24(35,9-13-30)16-2-4-18(32)5-3-16/h2-7,10-11,15,32,35H,8-9,12-14H2,1H3,(H,33,34)
InChIKeyOPQGMZUUJRLMEF-UHFFFAOYSA-N
MW475.51 g/mol
LogP1.92
Rot. Bonds6

About 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid

2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid (PubChem CID 155102851) has the molecular formula C24H25N7O4 and a molecular weight of 475.51 g/mol. Its IUPAC name is 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
PubChem CID155102851
Molecular FormulaC24H25N7O4
Molecular Weight475.51 g/mol
Exact Mass475.20
IUPAC Name2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C24H25N7O4/c1-29(14-19(33)34)21-20-22(31(15-26-20)17-6-10-25-11-7-17)28-23(27-21)30-12-8-24(35,9-13-30)16-2-4-18(32)5-3-16/h2-7,10-11,15,32,35H,8-9,12-14H2,1H3,(H,33,34)
InChIKeyOPQGMZUUJRLMEF-UHFFFAOYSA-N
XLogP1.92
TPSA140.73 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.51
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid (CID 155102851) is 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid is CN(CC(=O)O)c1nc(N2CCC(O)(c3ccc(O)cc3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid?
The InChIKey is OPQGMZUUJRLMEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O4/c1-29(14-19(33)34)21-20-22(31(15-26-20)17-6-10-25-11-7-17)28-23(27-21)30-12-8-24(35,9-13-30)16-2-4-18(32)5-3-16/h2-7,10-11,15,32,35H,8-9,12-14H2,1H3,(H,33,34).
What are the key properties of 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid?
2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid has a molecular weight of 475.51 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-hydroxy-4-(4-hydroxyphenyl)piperidin-1-yl]-9-pyridin-4-ylpurin-6-yl]-methylamino]acetic acid is sourced from PubChem (CID 155102851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).