(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid

C23H24N6O3 — CID 67360343

IUPAC(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid
SMILESCC(c1ccc(O)cc1)[C@H](Nc1nc(-c2cccnc2)nc2c1ncn2C(C)C)C(=O)O
InChIInChI=1S/C23H24N6O3/c1-13(2)29-12-25-19-21(27-20(28-22(19)29)16-5-4-10-24-11-16)26-18(23(31)32)14(3)15-6-8-17(30)9-7-15/h4-14,18,30H,1-3H3,(H,31,32)(H,26,27,28)/t14?,18-/m0/s1
InChIKeyANPIEVUHNRYEMR-IBYPIGCZSA-N
MW432.48 g/mol
LogP3.84
Rot. Bonds7

About (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid

(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid (PubChem CID 67360343) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid
PubChem CID67360343
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid
SMILESCC(c1ccc(O)cc1)[C@H](Nc1nc(-c2cccnc2)nc2c1ncn2C(C)C)C(=O)O
InChIInChI=1S/C23H24N6O3/c1-13(2)29-12-25-19-21(27-20(28-22(19)29)16-5-4-10-24-11-16)26-18(23(31)32)14(3)15-6-8-17(30)9-7-15/h4-14,18,30H,1-3H3,(H,31,32)(H,26,27,28)/t14?,18-/m0/s1
InChIKeyANPIEVUHNRYEMR-IBYPIGCZSA-N
XLogP3.84
TPSA126.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid?
The IUPAC name of (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid (CID 67360343) is (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid?
The canonical SMILES for (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid is CC(c1ccc(O)cc1)[C@H](Nc1nc(-c2cccnc2)nc2c1ncn2C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid?
The InChIKey is ANPIEVUHNRYEMR-IBYPIGCZSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-13(2)29-12-25-19-21(27-20(28-22(19)29)16-5-4-10-24-11-16)26-18(23(31)32)14(3)15-6-8-17(30)9-7-15/h4-14,18,30H,1-3H3,(H,31,32)(H,26,27,28)/t14?,18-/m0/s1.
What are the key properties of (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid?
(2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid has a molecular weight of 432.48 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(4-hydroxyphenyl)-2-[(9-propan-2-yl-2-pyridin-3-ylpurin-6-yl)amino]butanoic acid is sourced from PubChem (CID 67360343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).