tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate

C26H34N6O4 — CID 71117560

IUPACtert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)nc3c2ncn3[C@H]2CCCCO2)cc1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(33)28-18-12-13-31(15-18)24-29-21(17-8-10-19(34-4)11-9-17)22-23(30-24)32(16-27-22)20-7-5-6-14-35-20/h8-11,16,18,20H,5-7,12-15H2,1-4H3,(H,28,33)/t18?,20-/m1/s1
InChIKeyKNXBZOBYIXKBCH-ROPPNANJSA-N
MW494.60 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 71117560) has the molecular formula C26H34N6O4 and a molecular weight of 494.60 g/mol. Its IUPAC name is tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID71117560
Molecular FormulaC26H34N6O4
Molecular Weight494.60 g/mol
Exact Mass494.26
IUPAC Nametert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCOc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)nc3c2ncn3[C@H]2CCCCO2)cc1
InChIInChI=1S/C26H34N6O4/c1-26(2,3)36-25(33)28-18-12-13-31(15-18)24-29-21(17-8-10-19(34-4)11-9-17)22-23(30-24)32(16-27-22)20-7-5-6-14-35-20/h8-11,16,18,20H,5-7,12-15H2,1-4H3,(H,28,33)/t18?,20-/m1/s1
InChIKeyKNXBZOBYIXKBCH-ROPPNANJSA-N
XLogP4.30
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate (CID 71117560) is tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate is COc1ccc(-c2nc(N3CCC(NC(=O)OC(C)(C)C)C3)nc3c2ncn3[C@H]2CCCCO2)cc1.
What is the InChIKey of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is KNXBZOBYIXKBCH-ROPPNANJSA-N. The full InChI is InChI=1S/C26H34N6O4/c1-26(2,3)36-25(33)28-18-12-13-31(15-18)24-29-21(17-8-10-19(34-4)11-9-17)22-23(30-24)32(16-27-22)20-7-5-6-14-35-20/h8-11,16,18,20H,5-7,12-15H2,1-4H3,(H,28,33)/t18?,20-/m1/s1.
What are the key properties of tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 494.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[6-(4-methoxyphenyl)-9-[(2R)-oxan-2-yl]purin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 71117560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).