[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate

C25H28ClFN6O3 — CID 66806895

IUPAC[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(CF)c4)c3)n(COC(=O)C(C)(C)C)c2c1=O
InChIInChI=1S/C25H28ClFN6O3/c1-5-9-32-22(34)19-20(30-24(32)26)29-21(33(19)15-36-23(35)25(2,3)4)18-12-28-31(14-18)13-17-8-6-7-16(10-17)11-27/h6-8,10,12,14H,5,9,11,13,15H2,1-4H3
InChIKeyNFGAKOIWRUCVHY-UHFFFAOYSA-N
MW514.99 g/mol
LogP4.58
Rot. Bonds8

About [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate

[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate (PubChem CID 66806895) has the molecular formula C25H28ClFN6O3 and a molecular weight of 514.99 g/mol. Its IUPAC name is [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
PubChem CID66806895
Molecular FormulaC25H28ClFN6O3
Molecular Weight514.99 g/mol
Exact Mass514.19
IUPAC Name[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate
SMILESCCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(CF)c4)c3)n(COC(=O)C(C)(C)C)c2c1=O
InChIInChI=1S/C25H28ClFN6O3/c1-5-9-32-22(34)19-20(30-24(32)26)29-21(33(19)15-36-23(35)25(2,3)4)18-12-28-31(14-18)13-17-8-6-7-16(10-17)11-27/h6-8,10,12,14H,5,9,11,13,15H2,1-4H3
InChIKeyNFGAKOIWRUCVHY-UHFFFAOYSA-N
XLogP4.58
TPSA96.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.99
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate (CID 66806895) is [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate is CCCn1c(Cl)nc2nc(-c3cnn(Cc4cccc(CF)c4)c3)n(COC(=O)C(C)(C)C)c2c1=O.
What is the InChIKey of [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NFGAKOIWRUCVHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O3/c1-5-9-32-22(34)19-20(30-24(32)26)29-21(33(19)15-36-23(35)25(2,3)4)18-12-28-31(14-18)13-17-8-6-7-16(10-17)11-27/h6-8,10,12,14H,5,9,11,13,15H2,1-4H3.
What are the key properties of [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate?
[2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 514.99 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-8-[1-[[3-(fluoromethyl)phenyl]methyl]pyrazol-4-yl]-6-oxo-1-propylpurin-7-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66806895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).