phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C23H25N7O3 — CID 74767218

IUPACphenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H25N7O3/c1-4-30-15(2)18(12-26-30)20-27-19-21(28(20)3)24-14-25-22(19)32-17-10-11-29(13-17)23(31)33-16-8-6-5-7-9-16/h5-9,12,14,17H,4,10-11,13H2,1-3H3
InChIKeyREISXDOPBVOONW-UHFFFAOYSA-N
MW447.50 g/mol
LogP3.21
Rot. Bonds5

About phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767218) has the molecular formula C23H25N7O3 and a molecular weight of 447.50 g/mol. Its IUPAC name is phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namephenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767218
Molecular FormulaC23H25N7O3
Molecular Weight447.50 g/mol
Exact Mass447.20
IUPAC Namephenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccccc5)C4)ncnc3n2C)c1C
InChIInChI=1S/C23H25N7O3/c1-4-30-15(2)18(12-26-30)20-27-19-21(28(20)3)24-14-25-22(19)32-17-10-11-29(13-17)23(31)33-16-8-6-5-7-9-16/h5-9,12,14,17H,4,10-11,13H2,1-3H3
InChIKeyREISXDOPBVOONW-UHFFFAOYSA-N
XLogP3.21
TPSA100.19 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767218) is phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(OC4CCN(C(=O)Oc5ccccc5)C4)ncnc3n2C)c1C.
What is the InChIKey of phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is REISXDOPBVOONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O3/c1-4-30-15(2)18(12-26-30)20-27-19-21(28(20)3)24-14-25-22(19)32-17-10-11-29(13-17)23(31)33-16-8-6-5-7-9-16/h5-9,12,14,17H,4,10-11,13H2,1-3H3.
What are the key properties of phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 447.50 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).