tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate

C18H19ClN6O3 — CID 121379513

IUPACtert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1nc(Cl)nc2c1ncn2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19ClN6O3/c1-18(2,3)28-12(26)8-21-15-13-16(24-17(19)23-15)25(9-22-13)11-6-4-10(5-7-11)14(20)27/h4-7,9H,8H2,1-3H3,(H2,20,27)(H,21,23,24)
InChIKeyOKLGMTFBMLXDIC-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate

tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate (PubChem CID 121379513) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
PubChem CID121379513
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Nametert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CNc1nc(Cl)nc2c1ncn2-c1ccc(C(N)=O)cc1
InChIInChI=1S/C18H19ClN6O3/c1-18(2,3)28-12(26)8-21-15-13-16(24-17(19)23-15)25(9-22-13)11-6-4-10(5-7-11)14(20)27/h4-7,9H,8H2,1-3H3,(H2,20,27)(H,21,23,24)
InChIKeyOKLGMTFBMLXDIC-UHFFFAOYSA-N
XLogP2.32
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate (CID 121379513) is tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate is CC(C)(C)OC(=O)CNc1nc(Cl)nc2c1ncn2-c1ccc(C(N)=O)cc1.
What is the InChIKey of tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate?
The InChIKey is OKLGMTFBMLXDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-18(2,3)28-12(26)8-21-15-13-16(24-17(19)23-15)25(9-22-13)11-6-4-10(5-7-11)14(20)27/h4-7,9H,8H2,1-3H3,(H2,20,27)(H,21,23,24).
What are the key properties of tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate?
tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate has a molecular weight of 402.84 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[9-(4-carbamoylphenyl)-2-chloropurin-6-yl]amino]acetate is sourced from PubChem (CID 121379513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).