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

C29H33F3N6O2S2 — CID 172575563

IUPAC3-[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
SMILESOCCCN1C2CCC1CN(c1ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)COCCS5)n3)c(C3CC3)n1)C2
InChIInChI=1S/C29H33F3N6O2S2/c30-29(31,32)20-13-33-28(36-27(20)23-12-22-24(42-23)16-40-10-11-41-22)34-21-6-7-25(35-26(21)17-2-3-17)37-14-18-4-5-19(15-37)38(18)8-1-9-39/h6-7,12-13,17-19,39H,1-5,8-11,14-16H2,(H,33,34,36)
InChIKeyCPZZBOODKWQNDF-UHFFFAOYSA-N
MW618.75 g/mol
LogP5.90
Rot. Bonds8

About 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

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 (PubChem CID 172575563) has the molecular formula C29H33F3N6O2S2 and a molecular weight of 618.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID172575563
Molecular FormulaC29H33F3N6O2S2
Molecular Weight618.75 g/mol
Exact Mass618.21
IUPAC Name3-[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
SMILESOCCCN1C2CCC1CN(c1ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)COCCS5)n3)c(C3CC3)n1)C2
InChIInChI=1S/C29H33F3N6O2S2/c30-29(31,32)20-13-33-28(36-27(20)23-12-22-24(42-23)16-40-10-11-41-22)34-21-6-7-25(35-26(21)17-2-3-17)37-14-18-4-5-19(15-37)38(18)8-1-9-39/h6-7,12-13,17-19,39H,1-5,8-11,14-16H2,(H,33,34,36)
InChIKeyCPZZBOODKWQNDF-UHFFFAOYSA-N
XLogP5.90
TPSA86.64 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.75
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
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
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-6-piperazin-1-yl-3-pyridinyl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170183250
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
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-(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
7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569914
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-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888813

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCCN1C2CCC1CN(c1ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)COCCS5)n3)c(C3CC3)n1)C2.
What is the InChIKey of 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?
The InChIKey is CPZZBOODKWQNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N6O2S2/c30-29(31,32)20-13-33-28(36-27(20)23-12-22-24(42-23)16-40-10-11-41-22)34-21-6-7-25(35-26(21)17-2-3-17)37-14-18-4-5-19(15-37)38(18)8-1-9-39/h6-7,12-13,17-19,39H,1-5,8-11,14-16H2,(H,33,34,36).
What are the key properties of 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?
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 has a molecular weight of 618.75 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172575563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).