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

C21H29N7O2S — CID 90158137

IUPAC2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)OCC(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2S/c1-6-28-14(4)16(9-24-28)18-25-17-19(26(18)5)22-12-23-20(17)31-15-7-8-27(10-15)21(29)30-11-13(2)3/h9,12-13,15H,6-8,10-11H2,1-5H3
InChIKeyOMYGNMOWLLVOON-UHFFFAOYSA-N
MW443.58 g/mol
LogP3.51
Rot. Bonds6

About 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate

2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 90158137) has the molecular formula C21H29N7O2S and a molecular weight of 443.58 g/mol. Its IUPAC name is 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
PubChem CID90158137
Molecular FormulaC21H29N7O2S
Molecular Weight443.58 g/mol
Exact Mass443.21
IUPAC Name2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)OCC(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H29N7O2S/c1-6-28-14(4)16(9-24-28)18-25-17-19(26(18)5)22-12-23-20(17)31-15-7-8-27(10-15)21(29)30-11-13(2)3/h9,12-13,15H,6-8,10-11H2,1-5H3
InChIKeyOMYGNMOWLLVOON-UHFFFAOYSA-N
XLogP3.51
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (CID 90158137) is 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(SC4CCN(C(=O)OCC(C)C)C4)ncnc3n2C)c1C.
What is the InChIKey of 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is OMYGNMOWLLVOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2S/c1-6-28-14(4)16(9-24-28)18-25-17-19(26(18)5)22-12-23-20(17)31-15-7-8-27(10-15)21(29)30-11-13(2)3/h9,12-13,15H,6-8,10-11H2,1-5H3.
What are the key properties of 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
2-methylpropyl 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 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90158137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).