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

C23H29F3N8O3 — CID 162558843

IUPACtert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
SMILESCCc1nc2c(N3CCOCC3)nc(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nc2n1CC(F)(F)F
InChIInChI=1S/C23H29F3N8O3/c1-6-15-29-16-18(33-7-9-36-10-8-33)30-17(31-19(16)34(15)13-23(24,25)26)14-11-27-20(28-12-14)32(5)21(35)37-22(2,3)4/h11-12H,6-10,13H2,1-5H3
InChIKeyIOKNIZGTUOJNIX-UHFFFAOYSA-N
MW522.53 g/mol
LogP3.62
Rot. Bonds5

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

tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate (PubChem CID 162558843) has the molecular formula C23H29F3N8O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
PubChem CID162558843
Molecular FormulaC23H29F3N8O3
Molecular Weight522.53 g/mol
Exact Mass522.23
IUPAC Nametert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
SMILESCCc1nc2c(N3CCOCC3)nc(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nc2n1CC(F)(F)F
InChIInChI=1S/C23H29F3N8O3/c1-6-15-29-16-18(33-7-9-36-10-8-33)30-17(31-19(16)34(15)13-23(24,25)26)14-11-27-20(28-12-14)32(5)21(35)37-22(2,3)4/h11-12H,6-10,13H2,1-5H3
InChIKeyIOKNIZGTUOJNIX-UHFFFAOYSA-N
XLogP3.62
TPSA111.39 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

tert-butyl N-[5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-yl]-N-methylcarbamate;5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 158433929
N,N-ditert-butyl-5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 66666463
tert-butyl N-[5-(8-chloro-6-morpholin-4-yl-7H-purin-2-yl)pyrimidin-2-yl]-N-methylcarbamate
CID 59333612
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
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
CID 89145542
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-[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
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
(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
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate?
The IUPAC name of 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) is tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate is CCc1nc2c(N3CCOCC3)nc(-c3cnc(N(C)C(=O)OC(C)(C)C)nc3)nc2n1CC(F)(F)F.
What is the InChIKey of tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate?
The InChIKey is IOKNIZGTUOJNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N8O3/c1-6-15-29-16-18(33-7-9-36-10-8-33)30-17(31-19(16)34(15)13-23(24,25)26)14-11-27-20(28-12-14)32(5)21(35)37-22(2,3)4/h11-12H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate?
tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate has a molecular weight of 522.53 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate is sourced from PubChem (CID 162558843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).