2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol

C27H32F3N5O2S3 — CID 170570013

IUPAC2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol
SMILESCCc1cc(N2CCN(CCO)CC2C)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)CSCCS3=O)n1
InChIInChI=1S/C27H32F3N5O2S3/c1-3-18-12-19(35-7-6-34(8-9-36)15-17(35)2)4-5-21(18)32-26-31-14-20(27(28,29)30)25(33-26)22-13-24-23(39-22)16-38-10-11-40(24)37/h4-5,12-14,17,36H,3,6-11,15-16H2,1-2H3,(H,31,32,33)
InChIKeyKZOXMGVRRFJITL-UHFFFAOYSA-N
MW611.78 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol

2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol (PubChem CID 170570013) has the molecular formula C27H32F3N5O2S3 and a molecular weight of 611.78 g/mol. Its IUPAC name is 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol
PubChem CID170570013
Molecular FormulaC27H32F3N5O2S3
Molecular Weight611.78 g/mol
Exact Mass611.17
IUPAC Name2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol
SMILESCCc1cc(N2CCN(CCO)CC2C)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)CSCCS3=O)n1
InChIInChI=1S/C27H32F3N5O2S3/c1-3-18-12-19(35-7-6-34(8-9-36)15-17(35)2)4-5-21(18)32-26-31-14-20(27(28,29)30)25(33-26)22-13-24-23(39-22)16-38-10-11-40(24)37/h4-5,12-14,17,36H,3,6-11,15-16H2,1-2H3,(H,31,32,33)
InChIKeyKZOXMGVRRFJITL-UHFFFAOYSA-N
XLogP5.39
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.78
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol with MolForge

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Related Compounds

4-(3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-N-(2-ethyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170569798
2-[(1R,4R)-5-[4-[[4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-ethylphenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317926
7-[2-[4-[(4aS,7aR)-1-(2-hydroxyethyl)-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-4-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317704
7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569840
4-cyclopropyl-7-[2-[2-ethyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889088
4-cyclopropyl-7-[2-[2-ethyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889099
7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317895
7-[2-[2-ethyl-4-[4-(2-methoxyethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170570024
7-[2-[2-ethyl-4-[(3R)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317560
7-[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889125
methyl 5-[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]thiophene-3-carboxylate
CID 168888958
7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170570067

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol (CID 170570013) is 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol is CCc1cc(N2CCN(CCO)CC2C)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)CSCCS3=O)n1.
What is the InChIKey of 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol?
The InChIKey is KZOXMGVRRFJITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O2S3/c1-3-18-12-19(35-7-6-34(8-9-36)15-17(35)2)4-5-21(18)32-26-31-14-20(27(28,29)30)25(33-26)22-13-24-23(39-22)16-38-10-11-40(24)37/h4-5,12-14,17,36H,3,6-11,15-16H2,1-2H3,(H,31,32,33).
What are the key properties of 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol?
2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol has a molecular weight of 611.78 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-ethyl-4-[[4-(1-oxo-3,5-dihydro-2H-thieno[3,2-e][1,4]dithiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-3-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 170570013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).