1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione

C22H21N7O3 — CID 22266742

IUPAC1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C22H21N7O3/c1-13(2)10-29-21(30)18-20(26-22(29)31)25-19(24-18)15-9-23-28(11-15)12-16-8-17(32-27-16)14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)(H,26,31)
InChIKeyCSYIINADKKUNIM-UHFFFAOYSA-N
MW431.46 g/mol
LogP2.64
Rot. Bonds6

About 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione

1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (PubChem CID 22266742) has the molecular formula C22H21N7O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
PubChem CID22266742
Molecular FormulaC22H21N7O3
Molecular Weight431.46 g/mol
Exact Mass431.17
IUPAC Name1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione
SMILESCC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O
InChIInChI=1S/C22H21N7O3/c1-13(2)10-29-21(30)18-20(26-22(29)31)25-19(24-18)15-9-23-28(11-15)12-16-8-17(32-27-16)14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)(H,26,31)
InChIKeyCSYIINADKKUNIM-UHFFFAOYSA-N
XLogP2.64
TPSA127.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 204101
Razaxaban
CID 204102
1-(3-amino-1,2-benzoxazol-5-yl)-6-(4-{2-[(dimethylamino)methyl]-1H-imidazol-1-yl}-2-fluorophenyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidine-5,7-dione
CID 23646316
8-(1-((5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl)methyl)-1H-pyrazol-4-yl)-1-propyl-1H-purine-2,6(3H,7H)-dione
CID 10226014
1-(3-aminobenzo[d]isoxazol-5-yl)-N-(4-(2-((dimethylamino)methyl)-1H-imidazol-1-yl)phenyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
CID 10118358
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CID 10239342
Aminobenzisoxazole 11a
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1-(4-benzoylpiperazin-1-yl)-2-[4-(3-methylisoxazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-7-yl]ethane-1,2-dione
CID 59729296
US11098041, Example 144
CID 121249690
Aminobenzisoxazole 46
CID 11434124

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The IUPAC name of 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione (CID 22266742) is 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is CC(C)Cn1c(=O)[nH]c2nc(-c3cnn(Cc4cc(-c5ccccc5)on4)c3)[nH]c2c1=O.
What is the InChIKey of 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
The InChIKey is CSYIINADKKUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O3/c1-13(2)10-29-21(30)18-20(26-22(29)31)25-19(24-18)15-9-23-28(11-15)12-16-8-17(32-27-16)14-6-4-3-5-7-14/h3-9,11,13H,10,12H2,1-2H3,(H,24,25)(H,26,31).
What are the key properties of 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione?
1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione has a molecular weight of 431.46 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-8-[1-[(5-phenyl-1,2-oxazol-3-yl)methyl]pyrazol-4-yl]-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 22266742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).