2-methyl-N-[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]amino]ethyl]propanamide

C21H27F3N8OS — CID 58333770

IUPAC2-methyl-N-[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]amino]ethyl]propanamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCCNC(=O)C(C)C)nc2s1
InChIInChI=1S/C21H27F3N8OS/c1-4-5-13-10-14-16(31-8-9-32-15(11-31)29-30-19(32)21(22,23)24)27-20(28-18(14)34-13)26-7-6-25-17(33)12(2)3/h10,12H,4-9,11H2,1-3H3,(H,25,33)(H,26,27,28)
InChIKeyXFIXIVPMRJHSRX-UHFFFAOYSA-N
MW496.56 g/mol
LogP3.46
Rot. Bonds8

About 2-methyl-N-[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]amino]ethyl]propanamide

2-methyl-N-[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]amino]ethyl]propanamide (PubChem CID 58333770) has the molecular formula C21H27F3N8OS and a molecular weight of 496.56 g/mol. Its IUPAC name is 2-methyl-N-[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]amino]ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[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]amino]ethyl]propanamide
PubChem CID58333770
Molecular FormulaC21H27F3N8OS
Molecular Weight496.56 g/mol
Exact Mass496.20
IUPAC Name2-methyl-N-[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]amino]ethyl]propanamide
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCCNC(=O)C(C)C)nc2s1
InChIInChI=1S/C21H27F3N8OS/c1-4-5-13-10-14-16(31-8-9-32-15(11-31)29-30-19(32)21(22,23)24)27-20(28-18(14)34-13)26-7-6-25-17(33)12(2)3/h10,12H,4-9,11H2,1-3H3,(H,25,33)(H,26,27,28)
InChIKeyXFIXIVPMRJHSRX-UHFFFAOYSA-N
XLogP3.46
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.56
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[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]amino]ethyl]propanamide?
The IUPAC name of 2-methyl-N-[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]amino]ethyl]propanamide (CID 58333770) is 2-methyl-N-[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]amino]ethyl]propanamide.
What is the SMILES notation for 2-methyl-N-[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]amino]ethyl]propanamide?
The canonical SMILES for 2-methyl-N-[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]amino]ethyl]propanamide is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(NCCNC(=O)C(C)C)nc2s1.
What is the InChIKey of 2-methyl-N-[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]amino]ethyl]propanamide?
The InChIKey is XFIXIVPMRJHSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N8OS/c1-4-5-13-10-14-16(31-8-9-32-15(11-31)29-30-19(32)21(22,23)24)27-20(28-18(14)34-13)26-7-6-25-17(33)12(2)3/h10,12H,4-9,11H2,1-3H3,(H,25,33)(H,26,27,28).
What are the key properties of 2-methyl-N-[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]amino]ethyl]propanamide?
2-methyl-N-[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]amino]ethyl]propanamide has a molecular weight of 496.56 g/mol, XLogP of 3.46, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[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]amino]ethyl]propanamide is sourced from PubChem (CID 58333770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).