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

C24H31F3N10O3 — CID 59333500

IUPACtert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C24H31F3N10O3/c1-23(2,3)40-22(38)34-20-29-12-15(13-30-20)17-32-18(35-8-10-39-11-9-35)16-19(33-17)37(14-24(25,26)27)21(31-16)36-6-4-28-5-7-36/h12-13,28H,4-11,14H2,1-3H3,(H,29,30,34,38)
InChIKeyVUHUKRWDSQTBGQ-UHFFFAOYSA-N
MW564.57 g/mol
LogP2.44
Rot. Bonds5

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

tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (PubChem CID 59333500) has the molecular formula C24H31F3N10O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
PubChem CID59333500
Molecular FormulaC24H31F3N10O3
Molecular Weight564.57 g/mol
Exact Mass564.25
IUPAC Nametert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C24H31F3N10O3/c1-23(2,3)40-22(38)34-20-29-12-15(13-30-20)17-32-18(35-8-10-39-11-9-35)16-19(33-17)37(14-24(25,26)27)21(31-16)36-6-4-28-5-7-36/h12-13,28H,4-11,14H2,1-3H3,(H,29,30,34,38)
InChIKeyVUHUKRWDSQTBGQ-UHFFFAOYSA-N
XLogP2.44
TPSA135.45 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate (CID 59333500) is tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is CC(C)(C)OC(=O)Nc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCNCC4)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
The InChIKey is VUHUKRWDSQTBGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N10O3/c1-23(2,3)40-22(38)34-20-29-12-15(13-30-20)17-32-18(35-8-10-39-11-9-35)16-19(33-17)37(14-24(25,26)27)21(31-16)36-6-4-28-5-7-36/h12-13,28H,4-11,14H2,1-3H3,(H,29,30,34,38).
What are the key properties of tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate?
tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate has a molecular weight of 564.57 g/mol, XLogP of 2.44, 5 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate is sourced from PubChem (CID 59333500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).