5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide

C16H14ClF3N8O2 — CID 89145542

IUPAC5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C16H14ClF3N8O2/c17-15-24-9-13(27-1-3-30-4-2-27)25-11(8-5-22-12(10(21)29)23-6-8)26-14(9)28(15)7-16(18,19)20/h5-6H,1-4,7H2,(H2,21,29)
InChIKeyLPHNEGALITZQCF-UHFFFAOYSA-N
MW442.79 g/mol
LogP1.43
Rot. Bonds4

About 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide (PubChem CID 89145542) has the molecular formula C16H14ClF3N8O2 and a molecular weight of 442.79 g/mol. Its IUPAC name is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
PubChem CID89145542
Molecular FormulaC16H14ClF3N8O2
Molecular Weight442.79 g/mol
Exact Mass442.09
IUPAC Name5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide
SMILESNC(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C16H14ClF3N8O2/c17-15-24-9-13(27-1-3-30-4-2-27)25-11(8-5-22-12(10(21)29)23-6-8)26-14(9)28(15)7-16(18,19)20/h5-6H,1-4,7H2,(H2,21,29)
InChIKeyLPHNEGALITZQCF-UHFFFAOYSA-N
XLogP1.43
TPSA124.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.79
LogP ≤ 51.43
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
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543
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
[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
(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
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
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 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide (CID 89145542) is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide.
What is the SMILES notation for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The canonical SMILES for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide is NC(=O)c1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1.
What is the InChIKey of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
The InChIKey is LPHNEGALITZQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N8O2/c17-15-24-9-13(27-1-3-30-4-2-27)25-11(8-5-22-12(10(21)29)23-6-8)26-14(9)28(15)7-16(18,19)20/h5-6H,1-4,7H2,(H2,21,29).
What are the key properties of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide?
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide has a molecular weight of 442.79 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidine-2-carboxamide is sourced from PubChem (CID 89145542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).