ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate

C19H23ClN6O3 — CID 87465877

IUPACethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C19H23ClN6O3/c1-4-28-17(27)19(2,3)26-10-12(9-22-26)14-15-16(24-18(20)23-14)25(11-21-15)13-7-5-6-8-29-13/h9-11,13H,4-8H2,1-3H3
InChIKeyXXEITYJARSPXIU-UHFFFAOYSA-N
MW418.89 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate

ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 87465877) has the molecular formula C19H23ClN6O3 and a molecular weight of 418.89 g/mol. Its IUPAC name is ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
PubChem CID87465877
Molecular FormulaC19H23ClN6O3
Molecular Weight418.89 g/mol
Exact Mass418.15
IUPAC Nameethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)n1cc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cn1
InChIInChI=1S/C19H23ClN6O3/c1-4-28-17(27)19(2,3)26-10-12(9-22-26)14-15-16(24-18(20)23-14)25(11-21-15)13-7-5-6-8-29-13/h9-11,13H,4-8H2,1-3H3
InChIKeyXXEITYJARSPXIU-UHFFFAOYSA-N
XLogP3.34
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.89
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate (CID 87465877) is ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate is CCOC(=O)C(C)(C)n1cc(-c2nc(Cl)nc3c2ncn3C2CCCCO2)cn1.
What is the InChIKey of ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate?
The InChIKey is XXEITYJARSPXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3/c1-4-28-17(27)19(2,3)26-10-12(9-22-26)14-15-16(24-18(20)23-14)25(11-21-15)13-7-5-6-8-29-13/h9-11,13H,4-8H2,1-3H3.
What are the key properties of ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate?
ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 418.89 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[2-chloro-9-(oxan-2-yl)purin-6-yl]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 87465877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).