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

C17H16ClF3N8O6 — CID 89145543

IUPACcarboxy hydrogen carbonate;5-[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.O=C(O)OC(=O)O
InChIInChI=1S/C15H14ClF3N8O.C2H2O5/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;3-1(4)7-2(5)6/h5-6H,1-4,7H2,(H2,20,21,22);(H,3,4)(H,5,6)
InChIKeyLSMUZMPUKWJDQI-UHFFFAOYSA-N
MW520.81 g/mol
LogP2.28
Rot. Bonds3

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

carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 89145543) has the molecular formula C17H16ClF3N8O6 and a molecular weight of 520.81 g/mol. Its IUPAC name is carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Namecarboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID89145543
Molecular FormulaC17H16ClF3N8O6
Molecular Weight520.81 g/mol
Exact Mass520.08
IUPAC Namecarboxy hydrogen carbonate;5-[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.O=C(O)OC(=O)O
InChIInChI=1S/C15H14ClF3N8O.C2H2O5/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;3-1(4)7-2(5)6/h5-6H,1-4,7H2,(H2,20,21,22);(H,3,4)(H,5,6)
InChIKeyLSMUZMPUKWJDQI-UHFFFAOYSA-N
XLogP2.28
TPSA191.70 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.81
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 89145543) is carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for carboxy hydrogen carbonate;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.O=C(O)OC(=O)O.
What is the InChIKey of carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is LSMUZMPUKWJDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF3N8O.C2H2O5/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;3-1(4)7-2(5)6/h5-6H,1-4,7H2,(H2,20,21,22);(H,3,4)(H,5,6).
What are the key properties of carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 520.81 g/mol, XLogP of 2.28, 3 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 89145543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).