tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

C22H25N7O3 — CID 74767545

IUPACtert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc3[nH]ncc3c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C22H25N7O3/c1-22(2,3)32-21(30)29-8-7-15(11-29)31-20-17-19(23-12-24-20)28(4)18(26-17)13-5-6-16-14(9-13)10-25-27-16/h5-6,9-10,12,15H,7-8,11H2,1-4H3,(H,25,27)
InChIKeyIBSBGRZLGXDNRM-UHFFFAOYSA-N
MW435.49 g/mol
LogP3.29
Rot. Bonds3

About tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767545) has the molecular formula C22H25N7O3 and a molecular weight of 435.49 g/mol. Its IUPAC name is tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767545
Molecular FormulaC22H25N7O3
Molecular Weight435.49 g/mol
Exact Mass435.20
IUPAC Nametert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCn1c(-c2ccc3[nH]ncc3c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C22H25N7O3/c1-22(2,3)32-21(30)29-8-7-15(11-29)31-20-17-19(23-12-24-20)28(4)18(26-17)13-5-6-16-14(9-13)10-25-27-16/h5-6,9-10,12,15H,7-8,11H2,1-4H3,(H,25,27)
InChIKeyIBSBGRZLGXDNRM-UHFFFAOYSA-N
XLogP3.29
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767545) is tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is Cn1c(-c2ccc3[nH]ncc3c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is IBSBGRZLGXDNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O3/c1-22(2,3)32-21(30)29-8-7-15(11-29)31-20-17-19(23-12-24-20)28(4)18(26-17)13-5-6-16-14(9-13)10-25-27-16/h5-6,9-10,12,15H,7-8,11H2,1-4H3,(H,25,27).
What are the key properties of tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 435.49 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[8-(1H-indazol-5-yl)-9-methylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).