2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

C26H31F3N6O4S2 — CID 170317557

IUPAC2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESCCc1nc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C26H31F3N6O4S2/c1-2-18-19(4-5-23(31-18)35-7-3-6-34(8-9-35)10-11-36)32-25-30-15-17(26(27,28)29)24(33-25)20-14-22-21(40-20)16-39-12-13-41(22,37)38/h4-5,14-15,36H,2-3,6-13,16H2,1H3,(H,30,32,33)
InChIKeyRBAQLFJRJAIRMV-UHFFFAOYSA-N
MW612.70 g/mol
LogP3.73
Rot. Bonds7

About 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol

2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 170317557) has the molecular formula C26H31F3N6O4S2 and a molecular weight of 612.70 g/mol. Its IUPAC name is 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
PubChem CID170317557
Molecular FormulaC26H31F3N6O4S2
Molecular Weight612.70 g/mol
Exact Mass612.18
IUPAC Name2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESCCc1nc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C26H31F3N6O4S2/c1-2-18-19(4-5-23(31-18)35-7-3-6-34(8-9-35)10-11-36)32-25-30-15-17(26(27,28)29)24(33-25)20-14-22-21(40-20)16-39-12-13-41(22,37)38/h4-5,14-15,36H,2-3,6-13,16H2,1H3,(H,30,32,33)
InChIKeyRBAQLFJRJAIRMV-UHFFFAOYSA-N
XLogP3.73
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.70
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol (CID 170317557) is 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is CCc1nc(N2CCCN(CCO)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1.
What is the InChIKey of 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is RBAQLFJRJAIRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N6O4S2/c1-2-18-19(4-5-23(31-18)35-7-3-6-34(8-9-35)10-11-36)32-25-30-15-17(26(27,28)29)24(33-25)20-14-22-21(40-20)16-39-12-13-41(22,37)38/h4-5,14-15,36H,2-3,6-13,16H2,1H3,(H,30,32,33).
What are the key properties of 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 612.70 g/mol, XLogP of 3.73, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-6-ethyl-2-pyridinyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 170317557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).