tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid

C21H24ClF3N8O3 — CID 66658528

IUPACtert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(=O)O
InChIInChI=1S/C21H24ClF3N8O3/c1-20(2,3)33(19(34)35)10-13-26-8-12(9-27-13)15-29-16(31-4-6-36-7-5-31)14-17(30-15)32(18(22)28-14)11-21(23,24)25/h8-9H,4-7,10-11H2,1-3H3,(H,34,35)
InChIKeySAVJNXNLJUVTCD-UHFFFAOYSA-N
MW528.92 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid

tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid (PubChem CID 66658528) has the molecular formula C21H24ClF3N8O3 and a molecular weight of 528.92 g/mol. Its IUPAC name is tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid
PubChem CID66658528
Molecular FormulaC21H24ClF3N8O3
Molecular Weight528.92 g/mol
Exact Mass528.16
IUPAC Nametert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(=O)O
InChIInChI=1S/C21H24ClF3N8O3/c1-20(2,3)33(19(34)35)10-13-26-8-12(9-27-13)15-29-16(31-4-6-36-7-5-31)14-17(30-15)32(18(22)28-14)11-21(23,24)25/h8-9H,4-7,10-11H2,1-3H3,(H,34,35)
InChIKeySAVJNXNLJUVTCD-UHFFFAOYSA-N
XLogP3.61
TPSA122.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 66666463
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 89145542
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
[1-[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-2,2-dimethylpropyl]carbamic acid
CID 66658527
N,4-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87096885
tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 162558843
(2S)-2-amino-1-[4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]piperazin-1-yl]propan-1-one
CID 143975480
5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
CID 87093559
1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid
CID 54756168
methanesulfonic acid;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87093574
tert-butyl N-[5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamate;5-[6-morpholin-4-yl-8-piperazin-1-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 157281892
1-[(2R,6S)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2,6-dimethylpiperazin-1-yl]-2-hydroxypropan-1-one;5-[8-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 159024984

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid (CID 66658528) is tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid is CC(C)(C)N(Cc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1)C(=O)O.
What is the InChIKey of tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid?
The InChIKey is SAVJNXNLJUVTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N8O3/c1-20(2,3)33(19(34)35)10-13-26-8-12(9-27-13)15-29-16(31-4-6-36-7-5-31)14-17(30-15)32(18(22)28-14)11-21(23,24)25/h8-9H,4-7,10-11H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid?
tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid has a molecular weight of 528.92 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]methyl]carbamic acid is sourced from PubChem (CID 66658528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).