2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine

C21H17F3N4OS — CID 59278015

IUPAC2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H17F3N4OS/c1-12-4-2-5-13(8-12)18-27-17(25)16-10-15(30-20(16)28-18)9-14-6-3-7-26-19(14)29-11-21(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,27,28)
InChIKeyYMXHPYOWEICRIN-UHFFFAOYSA-N
MW430.46 g/mol
LogP5.18
Rot. Bonds5

About 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine

2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 59278015) has the molecular formula C21H17F3N4OS and a molecular weight of 430.46 g/mol. Its IUPAC name is 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID59278015
Molecular FormulaC21H17F3N4OS
Molecular Weight430.46 g/mol
Exact Mass430.11
IUPAC Name2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine
SMILESCc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1
InChIInChI=1S/C21H17F3N4OS/c1-12-4-2-5-13(8-12)18-27-17(25)16-10-15(30-20(16)28-18)9-14-6-3-7-26-19(14)29-11-21(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,27,28)
InChIKeyYMXHPYOWEICRIN-UHFFFAOYSA-N
XLogP5.18
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.46
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine (CID 59278015) is 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine is Cc1cccc(-c2nc(N)c3cc(Cc4cccnc4OCC(F)(F)F)sc3n2)c1.
What is the InChIKey of 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is YMXHPYOWEICRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4OS/c1-12-4-2-5-13(8-12)18-27-17(25)16-10-15(30-20(16)28-18)9-14-6-3-7-26-19(14)29-11-21(22,23)24/h2-8,10H,9,11H2,1H3,(H2,25,27,28).
What are the key properties of 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine?
2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 430.46 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-6-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 59278015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).