N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

C21H18F3N5OS — CID 58338066

IUPACN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2scnc12
InChIInChI=1S/C21H18F3N5OS/c1-12-8-16(30-17-9-15(4-6-25-17)21(22,23)24)13(2)7-14(12)3-5-26-19-18-20(28-10-27-19)31-11-29-18/h4,6-11H,3,5H2,1-2H3,(H,26,27,28)
InChIKeyRPUYEHWDOHNBEM-UHFFFAOYSA-N
MW445.47 g/mol
LogP5.56
Rot. Bonds6

About N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine

N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (PubChem CID 58338066) has the molecular formula C21H18F3N5OS and a molecular weight of 445.47 g/mol. Its IUPAC name is N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
PubChem CID58338066
Molecular FormulaC21H18F3N5OS
Molecular Weight445.47 g/mol
Exact Mass445.12
IUPAC NameN-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine
SMILESCc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2scnc12
InChIInChI=1S/C21H18F3N5OS/c1-12-8-16(30-17-9-15(4-6-25-17)21(22,23)24)13(2)7-14(12)3-5-26-19-18-20(28-10-27-19)31-11-29-18/h4,6-11H,3,5H2,1-2H3,(H,26,27,28)
InChIKeyRPUYEHWDOHNBEM-UHFFFAOYSA-N
XLogP5.56
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.47
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The IUPAC name of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine (CID 58338066) is N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine.
What is the SMILES notation for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The canonical SMILES for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is Cc1cc(Oc2cc(C(F)(F)F)ccn2)c(C)cc1CCNc1ncnc2scnc12.
What is the InChIKey of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
The InChIKey is RPUYEHWDOHNBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5OS/c1-12-8-16(30-17-9-15(4-6-25-17)21(22,23)24)13(2)7-14(12)3-5-26-19-18-20(28-10-27-19)31-11-29-18/h4,6-11H,3,5H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine?
N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine has a molecular weight of 445.47 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,5-dimethyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-amine is sourced from PubChem (CID 58338066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).