3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide

C21H16F3N5OS — CID 122190187

IUPAC3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCNc1nc(Nc2cccc(C(N)=O)c2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H16F3N5OS/c1-26-20-28-15-10-16(11-5-7-13(8-6-11)21(22,23)24)31-17(15)19(29-20)27-14-4-2-3-12(9-14)18(25)30/h2-10H,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyIJWAPRANZDLCQP-UHFFFAOYSA-N
MW443.45 g/mol
LogP5.26
Rot. Bonds5

About 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide

3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide (PubChem CID 122190187) has the molecular formula C21H16F3N5OS and a molecular weight of 443.45 g/mol. Its IUPAC name is 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide
PubChem CID122190187
Molecular FormulaC21H16F3N5OS
Molecular Weight443.45 g/mol
Exact Mass443.10
IUPAC Name3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide
SMILESCNc1nc(Nc2cccc(C(N)=O)c2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H16F3N5OS/c1-26-20-28-15-10-16(11-5-7-13(8-6-11)21(22,23)24)31-17(15)19(29-20)27-14-4-2-3-12(9-14)18(25)30/h2-10H,1H3,(H2,25,30)(H2,26,27,28,29)
InChIKeyIJWAPRANZDLCQP-UHFFFAOYSA-N
XLogP5.26
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.45
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide (CID 122190187) is 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide is CNc1nc(Nc2cccc(C(N)=O)c2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1.
What is the InChIKey of 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide?
The InChIKey is IJWAPRANZDLCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5OS/c1-26-20-28-15-10-16(11-5-7-13(8-6-11)21(22,23)24)31-17(15)19(29-20)27-14-4-2-3-12(9-14)18(25)30/h2-10H,1H3,(H2,25,30)(H2,26,27,28,29).
What are the key properties of 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide?
3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide has a molecular weight of 443.45 g/mol, XLogP of 5.26, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(methylamino)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 122190187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).