7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

C23H23F3N6OS — CID 126495668

IUPAC7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H23F3N6OS/c1-13-20(17-4-3-14(23(24,25)26)9-18(17)33-2)21-19(34-13)11-28-22(31-21)30-15-10-29-32(12-15)16-5-7-27-8-6-16/h3-4,9-12,16,27H,5-8H2,1-2H3,(H,28,30,31)
InChIKeyWZRJSVDLCVPPMB-UHFFFAOYSA-N
MW488.54 g/mol
LogP5.56
Rot. Bonds5

About 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine

7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 126495668) has the molecular formula C23H23F3N6OS and a molecular weight of 488.54 g/mol. Its IUPAC name is 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID126495668
Molecular FormulaC23H23F3N6OS
Molecular Weight488.54 g/mol
Exact Mass488.16
IUPAC Name7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine
SMILESCOc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12
InChIInChI=1S/C23H23F3N6OS/c1-13-20(17-4-3-14(23(24,25)26)9-18(17)33-2)21-19(34-13)11-28-22(31-21)30-15-10-29-32(12-15)16-5-7-27-8-6-16/h3-4,9-12,16,27H,5-8H2,1-2H3,(H,28,30,31)
InChIKeyWZRJSVDLCVPPMB-UHFFFAOYSA-N
XLogP5.56
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.54
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine (CID 126495668) is 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is COc1cc(C(F)(F)F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.
What is the InChIKey of 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is WZRJSVDLCVPPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6OS/c1-13-20(17-4-3-14(23(24,25)26)9-18(17)33-2)21-19(34-13)11-28-22(31-21)30-15-10-29-32(12-15)16-5-7-27-8-6-16/h3-4,9-12,16,27H,5-8H2,1-2H3,(H,28,30,31).
What are the key properties of 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine?
7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 488.54 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-methoxy-4-(trifluoromethyl)phenyl]-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 126495668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).