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

C27H30F3N5O4S2 — CID 170317926

IUPAC2-[(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
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H30F3N5O4S2/c1-2-16-9-17(35-14-18-10-19(35)13-34(18)5-6-36)3-4-21(16)32-26-31-12-20(27(28,29)30)25(33-26)22-11-24-23(40-22)15-39-7-8-41(24,37)38/h3-4,9,11-12,18-19,36H,2,5-8,10,13-15H2,1H3,(H,31,32,33)/t18-,19-/m1/s1
InChIKeyVXWMWTKMBZTZJS-RTBURBONSA-N
MW609.70 g/mol
LogP4.09
Rot. Bonds7

About 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

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 (PubChem CID 170317926) has the molecular formula C27H30F3N5O4S2 and a molecular weight of 609.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID170317926
Molecular FormulaC27H30F3N5O4S2
Molecular Weight609.70 g/mol
Exact Mass609.17
IUPAC Name2-[(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
SMILESCCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1
InChIInChI=1S/C27H30F3N5O4S2/c1-2-16-9-17(35-14-18-10-19(35)13-34(18)5-6-36)3-4-21(16)32-26-31-12-20(27(28,29)30)25(33-26)22-11-24-23(40-22)15-39-7-8-41(24,37)38/h3-4,9,11-12,18-19,36H,2,5-8,10,13-15H2,1H3,(H,31,32,33)/t18-,19-/m1/s1
InChIKeyVXWMWTKMBZTZJS-RTBURBONSA-N
XLogP4.09
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.70
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-[5-[3-cyclopropyl-4-[[4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170569832
2-[3-[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]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethanol
CID 170317697
2-[(1R,4R)-5-[6-ethyl-5-[[4-(5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317854
2-[(1R,4R)-5-[6-ethyl-5-[[4-[(5R)-5-methyl-1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethanol
CID 170317848
2-[(1S,5R)-3-[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]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanol
CID 170317702
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
4-(1,1-dioxo-3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-N-[2-ethyl-4-[3-(2-methoxyethylamino)pyrrolidin-1-yl]phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170317917
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
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-[4-[(4aS,7aR)-1-(2-methoxyethyl)-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 175956814
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc(N2C[C@H]3C[C@@H]2CN3CCO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)COCCS3(=O)=O)n1.
What is the InChIKey of 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?
The InChIKey is VXWMWTKMBZTZJS-RTBURBONSA-N. The full InChI is InChI=1S/C27H30F3N5O4S2/c1-2-16-9-17(35-14-18-10-19(35)13-34(18)5-6-36)3-4-21(16)32-26-31-12-20(27(28,29)30)25(33-26)22-11-24-23(40-22)15-39-7-8-41(24,37)38/h3-4,9,11-12,18-19,36H,2,5-8,10,13-15H2,1H3,(H,31,32,33)/t18-,19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 609.70 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170317926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).