1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine

C14H12F3N5OS — CID 59633477

IUPAC1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(S(=O)c2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C14H12F3N5OS/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)24(23)9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyLDRCRKMHOVMKAW-UHFFFAOYSA-N
MW355.35 g/mol
LogP2.61
Rot. Bonds3

About 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine

1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 59633477) has the molecular formula C14H12F3N5OS and a molecular weight of 355.35 g/mol. Its IUPAC name is 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID59633477
Molecular FormulaC14H12F3N5OS
Molecular Weight355.35 g/mol
Exact Mass355.07
IUPAC Name1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCn1nc(S(=O)c2cccc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C14H12F3N5OS/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)24(23)9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20)
InChIKeyLDRCRKMHOVMKAW-UHFFFAOYSA-N
XLogP2.61
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-Methylphenyl)sulfanyl-1-(piperidin-4-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 130434411
3-(3-Methylphenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357705
US11208411, Cmpd FUR7-68
CID 130434554
4-benzylthio-1-propargyl-1H-pyrazolo[3,4-d]pyrimidine
CID 396581
N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)-3,5-bis(trifluoromethyl)benzenesulfonohydrazide
CID 2809023
1-Allyl-4-benzylsulfanyl-pyrazolo[3,4-d]pyrimidine
CID 16729529
4-Benzylsulfanyl-1-propyl-pyrazolo[3,4-d]pyrimidine
CID 16729531
4-Benzylsulfanyl-1-but-3-enyl-pyrazolo[3,4-d]pyrimidine
CID 16729535
2-(4-Benzylsulfanylpyrazolo[3,4-d]pyrimidin-1-yl)acetonitrile
CID 16729536
N-[3-(4-fluorophenyl)sulfanylpropyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 25996838
1-tert-butyl-3-(3-trifluoromethyl-phenylsulfanyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 59633486
1-Ethyl-3-(3-fluorophenyl)sulfinylpyrazolo[3,4-d]pyrimidin-4-amine
CID 59633490

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine (CID 59633477) is 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine is CCn1nc(S(=O)c2cccc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is LDRCRKMHOVMKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS/c1-2-22-12-10(11(18)19-7-20-12)13(21-22)24(23)9-5-3-4-8(6-9)14(15,16)17/h3-7H,2H2,1H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine?
1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 355.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(trifluoromethyl)phenyl]sulfinylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 59633477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).