tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate

C19H21Cl2N5O2 — CID 88898990

IUPACtert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate
SMILESCc1nc(Cl)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C19H21Cl2N5O2/c1-11-23-15(21)14-17(24-11)26(10-9-22-18(27)28-19(2,3)4)16(25-14)12-7-5-6-8-13(12)20/h5-8H,9-10H2,1-4H3,(H,22,27)
InChIKeyBFDPAJXIZOXZJO-UHFFFAOYSA-N
MW422.32 g/mol
LogP4.63
Rot. Bonds4

About tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate

tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate (PubChem CID 88898990) has the molecular formula C19H21Cl2N5O2 and a molecular weight of 422.32 g/mol. Its IUPAC name is tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate
PubChem CID88898990
Molecular FormulaC19H21Cl2N5O2
Molecular Weight422.32 g/mol
Exact Mass421.11
IUPAC Nametert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate
SMILESCc1nc(Cl)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C19H21Cl2N5O2/c1-11-23-15(21)14-17(24-11)26(10-9-22-18(27)28-19(2,3)4)16(25-14)12-7-5-6-8-13(12)20/h5-8H,9-10H2,1-4H3,(H,22,27)
InChIKeyBFDPAJXIZOXZJO-UHFFFAOYSA-N
XLogP4.63
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate (CID 88898990) is tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate is Cc1nc(Cl)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate?
The InChIKey is BFDPAJXIZOXZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O2/c1-11-23-15(21)14-17(24-11)26(10-9-22-18(27)28-19(2,3)4)16(25-14)12-7-5-6-8-13(12)20/h5-8H,9-10H2,1-4H3,(H,22,27).
What are the key properties of tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate?
tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate has a molecular weight of 422.32 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-chloro-8-(2-chlorophenyl)-2-methylpurin-9-yl]ethyl]carbamate is sourced from PubChem (CID 88898990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).