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

C28H30F3N5O2S2 — CID 170569832

IUPAC2-[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
SMILESOCCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4)n2)c(C2CC2)c1
InChIInChI=1S/C28H30F3N5O2S2/c29-28(30,31)21-12-32-27(34-26(21)24-11-23-25(40-24)15-38-7-8-39-23)33-22-4-3-17(10-20(22)16-1-2-16)36-14-18-9-19(36)13-35(18)5-6-37/h3-4,10-12,16,18-19,37H,1-2,5-9,13-15H2,(H,32,33,34)
InChIKeyGAFJUGDGSQUEBB-UHFFFAOYSA-N
MW589.71 g/mol
LogP5.72
Rot. Bonds7

About 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

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 (PubChem CID 170569832) has the molecular formula C28H30F3N5O2S2 and a molecular weight of 589.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID170569832
Molecular FormulaC28H30F3N5O2S2
Molecular Weight589.71 g/mol
Exact Mass589.18
IUPAC Name2-[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
SMILESOCCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4)n2)c(C2CC2)c1
InChIInChI=1S/C28H30F3N5O2S2/c29-28(30,31)21-12-32-27(34-26(21)24-11-23-25(40-24)15-38-7-8-39-23)33-22-4-3-17(10-20(22)16-1-2-16)36-14-18-9-19(36)13-35(18)5-6-37/h3-4,10-12,16,18-19,37H,1-2,5-9,13-15H2,(H,32,33,34)
InChIKeyGAFJUGDGSQUEBB-UHFFFAOYSA-N
XLogP5.72
TPSA73.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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-[2-cyclopropyl-4-[5-(2-methoxyethyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569985
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
3-[3-[6-cyclopropyl-5-[[4-(3,5-dihydro-2H-thieno[3,2-e][1,4]oxathiepin-7-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]propan-1-ol
CID 172575563
7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317594
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
7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569990
7-[2-[2-cyclopropyl-4-[(1S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 172575627
7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889882
N-[2-cyclopropyl-4-[(1S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]-5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-amine
CID 168889642
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCN1CC2CC1CN2c1ccc(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)COCCS4)n2)c(C2CC2)c1.
What is the InChIKey of 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?
The InChIKey is GAFJUGDGSQUEBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2S2/c29-28(30,31)21-12-32-27(34-26(21)24-11-23-25(40-24)15-38-7-8-39-23)33-22-4-3-17(10-20(22)16-1-2-16)36-14-18-9-19(36)13-35(18)5-6-37/h3-4,10-12,16,18-19,37H,1-2,5-9,13-15H2,(H,32,33,34).
What are the key properties of 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?
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 has a molecular weight of 589.71 g/mol, XLogP of 5.72, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170569832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).