5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

C16H17F3N6 — CID 139218325

IUPAC5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CCCC
InChIInChI=1S/C16H17F3N6/c1-2-3-7-25-9-21-14-12(13(25)20)15(24-23-14)22-11-6-4-5-10(8-11)16(17,18)19/h4-6,8-9,20H,2-3,7H2,1H3,(H2,22,23,24)/b20-13-
InChIKeyLLAZXGFBLVISDD-MOSHPQCFSA-N
MW350.35 g/mol
LogP3.80
Rot. Bonds5

About 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine

5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 139218325) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID139218325
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine
SMILES[H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CCCC
InChIInChI=1S/C16H17F3N6/c1-2-3-7-25-9-21-14-12(13(25)20)15(24-23-14)22-11-6-4-5-10(8-11)16(17,18)19/h4-6,8-9,20H,2-3,7H2,1H3,(H2,22,23,24)/b20-13-
InChIKeyLLAZXGFBLVISDD-MOSHPQCFSA-N
XLogP3.80
TPSA82.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine (CID 139218325) is 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is [H]/N=c1/c2c(Nc3cccc(C(F)(F)F)c3)[nH]nc2ncn1CCCC.
What is the InChIKey of 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is LLAZXGFBLVISDD-MOSHPQCFSA-N. The full InChI is InChI=1S/C16H17F3N6/c1-2-3-7-25-9-21-14-12(13(25)20)15(24-23-14)22-11-6-4-5-10(8-11)16(17,18)19/h4-6,8-9,20H,2-3,7H2,1H3,(H2,22,23,24)/b20-13-.
What are the key properties of 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine?
5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 350.35 g/mol, XLogP of 3.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-4-imino-N-[3-(trifluoromethyl)phenyl]-2H-pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 139218325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).