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

C15H14ClF3N8O — CID 59333534

IUPAC5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C15H14ClF3N8O/c16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19/h5-6H,1-4,7H2,(H2,20,21,22)
InChIKeyDOJFQBCTEHGPBN-UHFFFAOYSA-N
MW414.78 g/mol
LogP1.92
Rot. Bonds3

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

5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333534) has the molecular formula C15H14ClF3N8O and a molecular weight of 414.78 g/mol. Its IUPAC name is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333534
Molecular FormulaC15H14ClF3N8O
Molecular Weight414.78 g/mol
Exact Mass414.09
IUPAC Name5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)c3nc(Cl)n(CC(F)(F)F)c3n2)cn1
InChIInChI=1S/C15H14ClF3N8O/c16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19/h5-6H,1-4,7H2,(H2,20,21,22)
InChIKeyDOJFQBCTEHGPBN-UHFFFAOYSA-N
XLogP1.92
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.78
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333534) is 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is Nc1ncc(-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]pyrimidin-2-amine?
The InChIKey is DOJFQBCTEHGPBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N8O/c16-13-23-9-11(26-1-3-28-4-2-26)24-10(8-5-21-14(20)22-6-8)25-12(9)27(13)7-15(17,18)19/h5-6H,1-4,7H2,(H2,20,21,22).
What are the key properties of 5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 414.78 g/mol, XLogP of 1.92, 3 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]pyrimidin-2-amine is sourced from PubChem (CID 59333534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).