3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol

C20H21F3N4OS — CID 86296301

IUPAC3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)10-16-9-17-18(24-12-25-19(17)29-16)26-14-4-6-27(7-5-14)11-13-2-1-3-15(28)8-13/h1-3,8-9,12,14,28H,4-7,10-11H2,(H,24,25,26)
InChIKeyYQDLBKYGZCPGMX-UHFFFAOYSA-N
MW422.48 g/mol
LogP4.58
Rot. Bonds5

About 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol

3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol (PubChem CID 86296301) has the molecular formula C20H21F3N4OS and a molecular weight of 422.48 g/mol. Its IUPAC name is 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
PubChem CID86296301
Molecular FormulaC20H21F3N4OS
Molecular Weight422.48 g/mol
Exact Mass422.14
IUPAC Name3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol
SMILESOc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1
InChIInChI=1S/C20H21F3N4OS/c21-20(22,23)10-16-9-17-18(24-12-25-19(17)29-16)26-14-4-6-27(7-5-14)11-13-2-1-3-15(28)8-13/h1-3,8-9,12,14,28H,4-7,10-11H2,(H,24,25,26)
InChIKeyYQDLBKYGZCPGMX-UHFFFAOYSA-N
XLogP4.58
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The IUPAC name of 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol (CID 86296301) is 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol.
What is the SMILES notation for 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The canonical SMILES for 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol is Oc1cccc(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)c1.
What is the InChIKey of 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol?
The InChIKey is YQDLBKYGZCPGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4OS/c21-20(22,23)10-16-9-17-18(24-12-25-19(17)29-16)26-14-4-6-27(7-5-14)11-13-2-1-3-15(28)8-13/h1-3,8-9,12,14,28H,4-7,10-11H2,(H,24,25,26).
What are the key properties of 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol?
3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol has a molecular weight of 422.48 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]phenol is sourced from PubChem (CID 86296301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).