2-[[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]-pyrazin-2-ylamino]ethanol

C21H22F3N9OS — CID 58333793

IUPAC2-[[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]-pyrazin-2-ylamino]ethanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N(CCO)c3cnccn3)nc2s1
InChIInChI=1S/C21H22F3N9OS/c1-2-3-13-10-14-17(31-6-7-32-16(12-31)29-30-19(32)21(22,23)24)27-20(28-18(14)35-13)33(8-9-34)15-11-25-4-5-26-15/h4-5,10-11,34H,2-3,6-9,12H2,1H3
InChIKeyOIGIHDRVLVJZKO-UHFFFAOYSA-N
MW505.53 g/mol
LogP3.19
Rot. Bonds7

About 2-[[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]-pyrazin-2-ylamino]ethanol

2-[[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]-pyrazin-2-ylamino]ethanol (PubChem CID 58333793) has the molecular formula C21H22F3N9OS and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[[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]-pyrazin-2-ylamino]ethanol.

Molecular Properties

Compound Name2-[[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]-pyrazin-2-ylamino]ethanol
PubChem CID58333793
Molecular FormulaC21H22F3N9OS
Molecular Weight505.53 g/mol
Exact Mass505.16
IUPAC Name2-[[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]-pyrazin-2-ylamino]ethanol
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N(CCO)c3cnccn3)nc2s1
InChIInChI=1S/C21H22F3N9OS/c1-2-3-13-10-14-17(31-6-7-32-16(12-31)29-30-19(32)21(22,23)24)27-20(28-18(14)35-13)33(8-9-34)15-11-25-4-5-26-15/h4-5,10-11,34H,2-3,6-9,12H2,1H3
InChIKeyOIGIHDRVLVJZKO-UHFFFAOYSA-N
XLogP3.19
TPSA108.98 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.53
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2-[[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]-pyrazin-2-ylamino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[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]-pyrazin-2-ylamino]ethanol?
The IUPAC name of 2-[[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]-pyrazin-2-ylamino]ethanol (CID 58333793) is 2-[[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]-pyrazin-2-ylamino]ethanol.
What is the SMILES notation for 2-[[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]-pyrazin-2-ylamino]ethanol?
The canonical SMILES for 2-[[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]-pyrazin-2-ylamino]ethanol is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N(CCO)c3cnccn3)nc2s1.
What is the InChIKey of 2-[[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]-pyrazin-2-ylamino]ethanol?
The InChIKey is OIGIHDRVLVJZKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N9OS/c1-2-3-13-10-14-17(31-6-7-32-16(12-31)29-30-19(32)21(22,23)24)27-20(28-18(14)35-13)33(8-9-34)15-11-25-4-5-26-15/h4-5,10-11,34H,2-3,6-9,12H2,1H3.
What are the key properties of 2-[[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]-pyrazin-2-ylamino]ethanol?
2-[[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]-pyrazin-2-ylamino]ethanol has a molecular weight of 505.53 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[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]-pyrazin-2-ylamino]ethanol is sourced from PubChem (CID 58333793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).