4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide

C26H24F3N5O2S — CID 162667772

IUPAC4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C(F)(F)F)nc12
InChIInChI=1S/C26H24F3N5O2S/c1-36-21-5-3-2-4-17(21)18-14-37-22-13-31-25(34-23(18)22)33-20-7-6-15(12-19(20)26(27,28)29)24(35)32-16-8-10-30-11-9-16/h2-7,12-14,16,30H,8-11H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyIGPMZLFRZABUAK-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.61
Rot. Bonds6

About 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide

4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide (PubChem CID 162667772) has the molecular formula C26H24F3N5O2S and a molecular weight of 527.57 g/mol. Its IUPAC name is 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
PubChem CID162667772
Molecular FormulaC26H24F3N5O2S
Molecular Weight527.57 g/mol
Exact Mass527.16
IUPAC Name4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide
SMILESCOc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C(F)(F)F)nc12
InChIInChI=1S/C26H24F3N5O2S/c1-36-21-5-3-2-4-17(21)18-14-37-22-13-31-25(34-23(18)22)33-20-7-6-15(12-19(20)26(27,28)29)24(35)32-16-8-10-30-11-9-16/h2-7,12-14,16,30H,8-11H2,1H3,(H,32,35)(H,31,33,34)
InChIKeyIGPMZLFRZABUAK-UHFFFAOYSA-N
XLogP5.61
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide (CID 162667772) is 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide is COc1ccccc1-c1csc2cnc(Nc3ccc(C(=O)NC4CCNCC4)cc3C(F)(F)F)nc12.
What is the InChIKey of 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide?
The InChIKey is IGPMZLFRZABUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O2S/c1-36-21-5-3-2-4-17(21)18-14-37-22-13-31-25(34-23(18)22)33-20-7-6-15(12-19(20)26(27,28)29)24(35)32-16-8-10-30-11-9-16/h2-7,12-14,16,30H,8-11H2,1H3,(H,32,35)(H,31,33,34).
What are the key properties of 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide?
4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide has a molecular weight of 527.57 g/mol, XLogP of 5.61, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[7-(2-methoxyphenyl)thieno[3,2-d]pyrimidin-2-yl]amino]-N-piperidin-4-yl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 162667772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).