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

C22H31N7O2 — CID 90166716

IUPACtert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O2/c1-7-29-14(2)16(11-25-29)19-26-18-17(23-13-24-20(18)27(19)6)10-15-8-9-28(12-15)21(30)31-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3
InChIKeyHKCMDKQCWXJWKY-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.35
Rot. Bonds4

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

tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 90166716) has the molecular formula C22H31N7O2 and a molecular weight of 425.54 g/mol. Its IUPAC name is tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID90166716
Molecular FormulaC22H31N7O2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Nametert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate
SMILESCCn1ncc(-c2nc3c(CC4CCN(C(=O)OC(C)(C)C)C4)ncnc3n2C)c1C
InChIInChI=1S/C22H31N7O2/c1-7-29-14(2)16(11-25-29)19-26-18-17(23-13-24-20(18)27(19)6)10-15-8-9-28(12-15)21(30)31-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3
InChIKeyHKCMDKQCWXJWKY-UHFFFAOYSA-N
XLogP3.35
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate (CID 90166716) is tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate is CCn1ncc(-c2nc3c(CC4CCN(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]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HKCMDKQCWXJWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O2/c1-7-29-14(2)16(11-25-29)19-26-18-17(23-13-24-20(18)27(19)6)10-15-8-9-28(12-15)21(30)31-22(3,4)5/h11,13,15H,7-10,12H2,1-6H3.
What are the key properties of tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 425.54 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 90166716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).