1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

C26H20F6N10O2 — CID 87526047

IUPAC1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.FC(F)(F)Oc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C14H12F3N5O.C12H8F3N5O/c1-2-22-13-11(7-20-22)12(18-8-19-13)21-9-3-5-10(6-4-9)23-14(15,16)17;13-12(14,15)21-8-3-1-7(2-4-8)19-10-9-5-18-20-11(9)17-6-16-10/h3-8H,2H2,1H3,(H,18,19,21);1-6H,(H2,16,17,18,19,20)
InChIKeyWRPFWOHLEMLMLM-UHFFFAOYSA-N
MW618.50 g/mol
LogP6.48
Rot. Bonds7

About 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine

1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (PubChem CID 87526047) has the molecular formula C26H20F6N10O2 and a molecular weight of 618.50 g/mol. Its IUPAC name is 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
PubChem CID87526047
Molecular FormulaC26H20F6N10O2
Molecular Weight618.50 g/mol
Exact Mass618.17
IUPAC Name1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine
SMILESCCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.FC(F)(F)Oc1ccc(Nc2ncnc3[nH]ncc23)cc1
InChIInChI=1S/C14H12F3N5O.C12H8F3N5O/c1-2-22-13-11(7-20-22)12(18-8-19-13)21-9-3-5-10(6-4-9)23-14(15,16)17;13-12(14,15)21-8-3-1-7(2-4-8)19-10-9-5-18-20-11(9)17-6-16-10/h3-8H,2H2,1H3,(H,18,19,21);1-6H,(H2,16,17,18,19,20)
InChIKeyWRPFWOHLEMLMLM-UHFFFAOYSA-N
XLogP6.48
TPSA140.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.50
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The IUPAC name of 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine (CID 87526047) is 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is CCn1ncc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc21.FC(F)(F)Oc1ccc(Nc2ncnc3[nH]ncc23)cc1.
What is the InChIKey of 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
The InChIKey is WRPFWOHLEMLMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5O.C12H8F3N5O/c1-2-22-13-11(7-20-22)12(18-8-19-13)21-9-3-5-10(6-4-9)23-14(15,16)17;13-12(14,15)21-8-3-1-7(2-4-8)19-10-9-5-18-20-11(9)17-6-16-10/h3-8H,2H2,1H3,(H,18,19,21);1-6H,(H2,16,17,18,19,20).
What are the key properties of 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine?
1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine has a molecular weight of 618.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-[4-(trifluoromethoxy)phenyl]-1H-pyrazolo[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 87526047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).