[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol

C21H26F3N7OS — CID 58334233

IUPAC[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCCC3CO)nc2s1
InChIInChI=1S/C21H26F3N7OS/c1-2-5-14-10-15-17(29-8-9-31-16(11-29)27-28-19(31)21(22,23)24)25-20(26-18(15)33-14)30-7-4-3-6-13(30)12-32/h10,13,32H,2-9,11-12H2,1H3
InChIKeyRRPQPIBTTZPBHV-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.63
Rot. Bonds5

About [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol

[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol (PubChem CID 58334233) has the molecular formula C21H26F3N7OS and a molecular weight of 481.55 g/mol. Its IUPAC name is [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol
PubChem CID58334233
Molecular FormulaC21H26F3N7OS
Molecular Weight481.55 g/mol
Exact Mass481.19
IUPAC Name[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCCC3CO)nc2s1
InChIInChI=1S/C21H26F3N7OS/c1-2-5-14-10-15-17(29-8-9-31-16(11-29)27-28-19(31)21(22,23)24)25-20(26-18(15)33-14)30-7-4-3-6-13(30)12-32/h10,13,32H,2-9,11-12H2,1H3
InChIKeyRRPQPIBTTZPBHV-UHFFFAOYSA-N
XLogP3.63
TPSA83.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol (CID 58334233) is [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CCCCC3CO)nc2s1.
What is the InChIKey of [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol?
The InChIKey is RRPQPIBTTZPBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N7OS/c1-2-5-14-10-15-17(29-8-9-31-16(11-29)27-28-19(31)21(22,23)24)25-20(26-18(15)33-14)30-7-4-3-6-13(30)12-32/h10,13,32H,2-9,11-12H2,1H3.
What are the key properties of [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol?
[1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol has a molecular weight of 481.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 58334233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).