N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine

C19H13F3N4OS — CID 163202306

IUPACN-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(CNc3ncnc4ccsc34)cn2)c1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)13-2-1-3-14(8-13)27-16-5-4-12(9-23-16)10-24-18-17-15(6-7-28-17)25-11-26-18/h1-9,11H,10H2,(H,24,25,26)
InChIKeyXCZKCOQFWDLWKO-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.51
Rot. Bonds5

About N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine

N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 163202306) has the molecular formula C19H13F3N4OS and a molecular weight of 402.40 g/mol. Its IUPAC name is N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID163202306
Molecular FormulaC19H13F3N4OS
Molecular Weight402.40 g/mol
Exact Mass402.08
IUPAC NameN-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cccc(Oc2ccc(CNc3ncnc4ccsc34)cn2)c1
InChIInChI=1S/C19H13F3N4OS/c20-19(21,22)13-2-1-3-14(8-13)27-16-5-4-12(9-23-16)10-24-18-17-15(6-7-28-17)25-11-26-18/h1-9,11H,10H2,(H,24,25,26)
InChIKeyXCZKCOQFWDLWKO-UHFFFAOYSA-N
XLogP5.51
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine (CID 163202306) is N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine is FC(F)(F)c1cccc(Oc2ccc(CNc3ncnc4ccsc34)cn2)c1.
What is the InChIKey of N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is XCZKCOQFWDLWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F3N4OS/c20-19(21,22)13-2-1-3-14(8-13)27-16-5-4-12(9-23-16)10-24-18-17-15(6-7-28-17)25-11-26-18/h1-9,11H,10H2,(H,24,25,26).
What are the key properties of N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine?
N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 402.40 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]methyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 163202306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).