[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate

C26H21N7O3 — CID 136899750

IUPAC[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(=O)N2
InChIInChI=1S/C26H21N7O3/c1-15-22-19(17-7-9-18(10-8-17)36-21(35)11-16-5-3-2-4-6-16)12-20(34)31-25(22)33(32-15)26-23-24(28-13-27-23)29-14-30-26/h2-10,13-14,19H,11-12H2,1H3,(H,31,34)(H,27,28,29,30)/t19-/m0/s1
InChIKeyHPLXFNLEYXUIPV-IBGZPJMESA-N
MW479.50 g/mol
LogP3.47
Rot. Bonds5

About [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate

[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate (PubChem CID 136899750) has the molecular formula C26H21N7O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate.

Molecular Properties

Compound Name[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate
PubChem CID136899750
Molecular FormulaC26H21N7O3
Molecular Weight479.50 g/mol
Exact Mass479.17
IUPAC Name[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate
SMILESCc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(=O)N2
InChIInChI=1S/C26H21N7O3/c1-15-22-19(17-7-9-18(10-8-17)36-21(35)11-16-5-3-2-4-6-16)12-20(34)31-25(22)33(32-15)26-23-24(28-13-27-23)29-14-30-26/h2-10,13-14,19H,11-12H2,1H3,(H,31,34)(H,27,28,29,30)/t19-/m0/s1
InChIKeyHPLXFNLEYXUIPV-IBGZPJMESA-N
XLogP3.47
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate with MolForge

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Related Compounds

4-(4-hydroxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634929
N-methyl-4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]-N-phenylbenzamide
CID 135634335
3-methyl-1-(7H-purin-6-yl)-4-[4-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634398
4-[3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzonitrile
CID 135634936
N-[(4-fluorophenyl)methyl]-4-[(4R)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]benzamide
CID 137085410
(4S)-4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135902718
4-(3-hydroxy-4-methoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634955
3-methyl-4-[3-(naphthalen-1-ylmethoxy)phenyl]-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135634352
(4R)-3-methyl-1-(7H-purin-6-yl)-4-pyridin-3-yl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898299
(4R)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898244
(4S)-4-(2-bromophenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898245
(4R)-4-(2,5-dimethoxyphenyl)-3-methyl-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135898278

Frequently Asked Questions

What is the IUPAC name of [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate?
The IUPAC name of [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate (CID 136899750) is [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate.
What is the SMILES notation for [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate?
The canonical SMILES for [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate is Cc1nn(-c2ncnc3nc[nH]c23)c2c1[C@H](c1ccc(OC(=O)Cc3ccccc3)cc1)CC(=O)N2.
What is the InChIKey of [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate?
The InChIKey is HPLXFNLEYXUIPV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H21N7O3/c1-15-22-19(17-7-9-18(10-8-17)36-21(35)11-16-5-3-2-4-6-16)12-20(34)31-25(22)33(32-15)26-23-24(28-13-27-23)29-14-30-26/h2-10,13-14,19H,11-12H2,1H3,(H,31,34)(H,27,28,29,30)/t19-/m0/s1.
What are the key properties of [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate?
[4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate has a molecular weight of 479.50 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4S)-3-methyl-6-oxo-1-(7H-purin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-4-yl]phenyl] 2-phenylacetate is sourced from PubChem (CID 136899750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).