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

C26H33F3N10O4 — CID 59333516

IUPACtert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C26H33F3N10O4/c1-16(40)36-5-7-38(8-6-36)23-32-18-20(37-9-11-42-12-10-37)33-19(34-21(18)39(23)15-26(27,28)29)17-13-30-22(31-14-17)35-24(41)43-25(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,30,31,35,41)
InChIKeyJEUYJNBZHGGAPF-UHFFFAOYSA-N
MW606.61 g/mol
LogP2.70
Rot. Bonds5

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

tert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 59333516) has the molecular formula C26H33F3N10O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is tert-butyl N-[5-[8-(4-acetylpiperazin-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-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
PubChem CID59333516
Molecular FormulaC26H33F3N10O4
Molecular Weight606.61 g/mol
Exact Mass606.26
IUPAC Nametert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCC(=O)N1CCN(c2nc3c(N4CCOCC4)nc(-c4cnc(NC(=O)OC(C)(C)C)nc4)nc3n2CC(F)(F)F)CC1
InChIInChI=1S/C26H33F3N10O4/c1-16(40)36-5-7-38(8-6-36)23-32-18-20(37-9-11-42-12-10-37)33-19(34-21(18)39(23)15-26(27,28)29)17-13-30-22(31-14-17)35-24(41)43-25(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,30,31,35,41)
InChIKeyJEUYJNBZHGGAPF-UHFFFAOYSA-N
XLogP2.70
TPSA143.73 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[8-(4-acetylpiperazin-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-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (CID 59333516) is tert-butyl N-[5-[8-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is CC(=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-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The InChIKey is JEUYJNBZHGGAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N10O4/c1-16(40)36-5-7-38(8-6-36)23-32-18-20(37-9-11-42-12-10-37)33-19(34-21(18)39(23)15-26(27,28)29)17-13-30-22(31-14-17)35-24(41)43-25(2,3)4/h13-14H,5-12,15H2,1-4H3,(H,30,31,35,41).
What are the key properties of tert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 606.61 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[8-(4-acetylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59333516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).