7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C26H26F3N7O3S2 — CID 168888640

IUPAC7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cnc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C26H26F3N7O3S2/c1-35-4-5-41(38,39)20-8-19(40-23(20)24(35)37)22-17(26(27,28)29)9-31-25(34-22)33-18-10-30-21(7-16(18)13-2-3-13)36-11-14-6-15(12-36)32-14/h7-10,13-15,32H,2-6,11-12H2,1H3,(H,31,33,34)
InChIKeyFOJXMKCEOPBWDI-UHFFFAOYSA-N
MW605.67 g/mol
LogP3.65
Rot. Bonds5

About 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888640) has the molecular formula C26H26F3N7O3S2 and a molecular weight of 605.67 g/mol. Its IUPAC name is 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888640
Molecular FormulaC26H26F3N7O3S2
Molecular Weight605.67 g/mol
Exact Mass605.15
IUPAC Name7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cnc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C26H26F3N7O3S2/c1-35-4-5-41(38,39)20-8-19(40-23(20)24(35)37)22-17(26(27,28)29)9-31-25(34-22)33-18-10-30-21(7-16(18)13-2-3-13)36-11-14-6-15(12-36)32-14/h7-10,13-15,32H,2-6,11-12H2,1H3,(H,31,33,34)
InChIKeyFOJXMKCEOPBWDI-UHFFFAOYSA-N
XLogP3.65
TPSA120.42 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

US11685744, Example 58
CID 164709722
US11685744, Example 77
CID 168474660
US11685744, Example 83
CID 168474666
[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanone
CID 138624408
US20250163074, Example 36
CID 164928383
US20250144094, Example 241
CID 168888522
US20250144094, Example 208
CID 168888543
US20250144094, Example 368
CID 168888551
US20250144094, Example 374
CID 168888580
US20250144094, Example 280
CID 168888590
US20250144094, Example 176
CID 168888604
US20250144094, Example 323
CID 168888616

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888640) is 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4cnc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is FOJXMKCEOPBWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S2/c1-35-4-5-41(38,39)20-8-19(40-23(20)24(35)37)22-17(26(27,28)29)9-31-25(34-22)33-18-10-30-21(7-16(18)13-2-3-13)36-11-14-6-15(12-36)32-14/h7-10,13-15,32H,2-6,11-12H2,1H3,(H,31,33,34).
What are the key properties of 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 605.67 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[4-cyclopropyl-6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).