tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate

C21H29N7O2S — CID 90159094

IUPACtert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)31-14-8-9-27(11-14)20(29)30-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyFJEVIVDMIDEWSI-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate

tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 90159094) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
PubChem CID90159094
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Nametert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)31-14-8-9-27(11-14)20(29)30-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3
InChIKeyFJEVIVDMIDEWSI-UHFFFAOYSA-N
XLogP3.66
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (CID 90159094) is tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(SC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is FJEVIVDMIDEWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-7-28-13(2)15(10-24-28)17-25-16-18(26(17)6)22-12-23-19(16)31-14-8-9-27(11-14)20(29)30-21(3,4)5/h10,12,14H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 443.58 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90159094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).