tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

C28H36F3N11O5 — CID 59333553

IUPACtert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN(C)C(=O)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C28H36F3N11O5/c1-27(2,3)47-26(45)37-24-32-14-17(15-33-24)19-35-20(39-10-12-46-13-11-39)18-21(36-19)42(16-28(29,30)31)25(34-18)41-8-6-40(7-9-41)23(44)22(43)38(4)5/h14-15H,6-13,16H2,1-5H3,(H,32,33,37,45)
InChIKeyXXHJZDFKTRCYHK-UHFFFAOYSA-N
MW663.66 g/mol
LogP1.77
Rot. Bonds5

About tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate

tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 59333553) has the molecular formula C28H36F3N11O5 and a molecular weight of 663.66 g/mol. Its IUPAC name is tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
PubChem CID59333553
Molecular FormulaC28H36F3N11O5
Molecular Weight663.66 g/mol
Exact Mass663.29
IUPAC Nametert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCN(C)C(=O)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C28H36F3N11O5/c1-27(2,3)47-26(45)37-24-32-14-17(15-33-24)19-35-20(39-10-12-46-13-11-39)18-21(36-19)42(16-28(29,30)31)25(34-18)41-8-6-40(7-9-41)23(44)22(43)38(4)5/h14-15H,6-13,16H2,1-5H3,(H,32,33,37,45)
InChIKeyXXHJZDFKTRCYHK-UHFFFAOYSA-N
XLogP1.77
TPSA164.04 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.66
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (CID 59333553) is tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is CN(C)C(=O)C(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1.
What is the InChIKey of tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The InChIKey is XXHJZDFKTRCYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F3N11O5/c1-27(2,3)47-26(45)37-24-32-14-17(15-33-24)19-35-20(39-10-12-46-13-11-39)18-21(36-19)42(16-28(29,30)31)25(34-18)41-8-6-40(7-9-41)23(44)22(43)38(4)5/h14-15H,6-13,16H2,1-5H3,(H,32,33,37,45).
What are the key properties of tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 663.66 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[8-[4-[2-(dimethylamino)-2-oxoacetyl]piperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59333553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).