tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate

C25H33ClFN7O2 — CID 88899435

IUPACtert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate
SMILESCc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C25H33ClFN7O2/c1-17-29-22(33-15-13-32(11-9-27)14-16-33)20-23(30-17)34(12-10-28-24(35)36-25(2,3)4)21(31-20)18-7-5-6-8-19(18)26/h5-8H,9-16H2,1-4H3,(H,28,35)
InChIKeyKUPGWBYCHZSHFM-UHFFFAOYSA-N
MW518.04 g/mol
LogP4.07
Rot. Bonds7

About tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate

tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate (PubChem CID 88899435) has the molecular formula C25H33ClFN7O2 and a molecular weight of 518.04 g/mol. Its IUPAC name is tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate
PubChem CID88899435
Molecular FormulaC25H33ClFN7O2
Molecular Weight518.04 g/mol
Exact Mass517.24
IUPAC Nametert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate
SMILESCc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1
InChIInChI=1S/C25H33ClFN7O2/c1-17-29-22(33-15-13-32(11-9-27)14-16-33)20-23(30-17)34(12-10-28-24(35)36-25(2,3)4)21(31-20)18-7-5-6-8-19(18)26/h5-8H,9-16H2,1-4H3,(H,28,35)
InChIKeyKUPGWBYCHZSHFM-UHFFFAOYSA-N
XLogP4.07
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.04
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate (CID 88899435) is tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate is Cc1nc(N2CCN(CCF)CC2)c2nc(-c3ccccc3Cl)n(CCNC(=O)OC(C)(C)C)c2n1.
What is the InChIKey of tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate?
The InChIKey is KUPGWBYCHZSHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClFN7O2/c1-17-29-22(33-15-13-32(11-9-27)14-16-33)20-23(30-17)34(12-10-28-24(35)36-25(2,3)4)21(31-20)18-7-5-6-8-19(18)26/h5-8H,9-16H2,1-4H3,(H,28,35).
What are the key properties of tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate?
tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate has a molecular weight of 518.04 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[8-(2-chlorophenyl)-6-[4-(2-fluoroethyl)piperazin-1-yl]-2-methylpurin-9-yl]ethyl]carbamate is sourced from PubChem (CID 88899435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).