(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine

C26H27F3N8OS — CID 58333922

IUPAC(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC/C(=N/OCc4ccccc4)C3)nc2s1
InChIInChI=1S/C26H27F3N8OS/c1-2-6-19-13-20-22(35-11-12-37-21(15-35)32-33-24(37)26(27,28)29)30-25(31-23(20)39-19)36-10-9-18(14-36)34-38-16-17-7-4-3-5-8-17/h3-5,7-8,13H,2,6,9-12,14-16H2,1H3/b34-18-
InChIKeyLFOYUPARMCIGJT-HQDYHJHZSA-N
MW556.62 g/mol
LogP5.06
Rot. Bonds7

About (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine

(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine (PubChem CID 58333922) has the molecular formula C26H27F3N8OS and a molecular weight of 556.62 g/mol. Its IUPAC name is (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine.

Molecular Properties

Compound Name(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine
PubChem CID58333922
Molecular FormulaC26H27F3N8OS
Molecular Weight556.62 g/mol
Exact Mass556.20
IUPAC Name(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine
SMILESCCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC/C(=N/OCc4ccccc4)C3)nc2s1
InChIInChI=1S/C26H27F3N8OS/c1-2-6-19-13-20-22(35-11-12-37-21(15-35)32-33-24(37)26(27,28)29)30-25(31-23(20)39-19)36-10-9-18(14-36)34-38-16-17-7-4-3-5-8-17/h3-5,7-8,13H,2,6,9-12,14-16H2,1H3/b34-18-
InChIKeyLFOYUPARMCIGJT-HQDYHJHZSA-N
XLogP5.06
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.62
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine?
The IUPAC name of (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine (CID 58333922) is (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine.
What is the SMILES notation for (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine?
The canonical SMILES for (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine is CCCc1cc2c(N3CCn4c(nnc4C(F)(F)F)C3)nc(N3CC/C(=N/OCc4ccccc4)C3)nc2s1.
What is the InChIKey of (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine?
The InChIKey is LFOYUPARMCIGJT-HQDYHJHZSA-N. The full InChI is InChI=1S/C26H27F3N8OS/c1-2-6-19-13-20-22(35-11-12-37-21(15-35)32-33-24(37)26(27,28)29)30-25(31-23(20)39-19)36-10-9-18(14-36)34-38-16-17-7-4-3-5-8-17/h3-5,7-8,13H,2,6,9-12,14-16H2,1H3/b34-18-.
What are the key properties of (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine?
(Z)-N-phenylmethoxy-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]pyrrolidin-3-imine has a molecular weight of 556.62 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-phenylmethoxy-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]pyrrolidin-3-imine is sourced from PubChem (CID 58333922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).