5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

C16H17ClF3N7O — CID 58935509

IUPAC5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccnc(C)n3)nc(Cl)nc12
InChIInChI=1S/C16H17ClF3N7O/c1-3-10-12-13(27(26-10)6-7-28-8-16(18,19)20)14(25-15(17)24-12)23-11-4-5-21-9(2)22-11/h4-5H,3,6-8H2,1-2H3,(H,21,22,23,24,25)
InChIKeyURVXYBXBSVAXGT-UHFFFAOYSA-N
MW415.81 g/mol
LogP3.46
Rot. Bonds7

About 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine

5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 58935509) has the molecular formula C16H17ClF3N7O and a molecular weight of 415.81 g/mol. Its IUPAC name is 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID58935509
Molecular FormulaC16H17ClF3N7O
Molecular Weight415.81 g/mol
Exact Mass415.11
IUPAC Name5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nn(CCOCC(F)(F)F)c2c(Nc3ccnc(C)n3)nc(Cl)nc12
InChIInChI=1S/C16H17ClF3N7O/c1-3-10-12-13(27(26-10)6-7-28-8-16(18,19)20)14(25-15(17)24-12)23-11-4-5-21-9(2)22-11/h4-5H,3,6-8H2,1-2H3,(H,21,22,23,24,25)
InChIKeyURVXYBXBSVAXGT-UHFFFAOYSA-N
XLogP3.46
TPSA90.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.81
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 58935509) is 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCc1nn(CCOCC(F)(F)F)c2c(Nc3ccnc(C)n3)nc(Cl)nc12.
What is the InChIKey of 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is URVXYBXBSVAXGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N7O/c1-3-10-12-13(27(26-10)6-7-28-8-16(18,19)20)14(25-15(17)24-12)23-11-4-5-21-9(2)22-11/h4-5H,3,6-8H2,1-2H3,(H,21,22,23,24,25).
What are the key properties of 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine?
5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 415.81 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-ethyl-N-(2-methylpyrimidin-4-yl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 58935509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).