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

C27H27F3N6O3S2 — CID 168888633

IUPAC7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C27H27F3N6O3S2/c1-35-6-7-41(38,39)22-10-21(40-24(22)25(35)37)23-19(27(28,29)30)11-31-26(34-23)33-20-5-4-17(9-18(20)14-2-3-14)36-12-15-8-16(13-36)32-15/h4-5,9-11,14-16,32H,2-3,6-8,12-13H2,1H3,(H,31,33,34)
InChIKeyKAHYJHROJCMHDJ-UHFFFAOYSA-N
MW604.68 g/mol
LogP4.25
Rot. Bonds5

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

7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888633) has the molecular formula C27H27F3N6O3S2 and a molecular weight of 604.68 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888633
Molecular FormulaC27H27F3N6O3S2
Molecular Weight604.68 g/mol
Exact Mass604.15
IUPAC Name7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C27H27F3N6O3S2/c1-35-6-7-41(38,39)22-10-21(40-24(22)25(35)37)23-19(27(28,29)30)11-31-26(34-23)33-20-5-4-17(9-18(20)14-2-3-14)36-12-15-8-16(13-36)32-15/h4-5,9-11,14-16,32H,2-3,6-8,12-13H2,1H3,(H,31,33,34)
InChIKeyKAHYJHROJCMHDJ-UHFFFAOYSA-N
XLogP4.25
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.68
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888633) is 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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(Nc4ccc(N5CC6CC(C5)N6)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is KAHYJHROJCMHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O3S2/c1-35-6-7-41(38,39)22-10-21(40-24(22)25(35)37)23-19(27(28,29)30)11-31-26(34-23)33-20-5-4-17(9-18(20)14-2-3-14)36-12-15-8-16(13-36)32-15/h4-5,9-11,14-16,32H,2-3,6-8,12-13H2,1H3,(H,31,33,34).
What are the key properties of 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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 604.68 g/mol, XLogP of 4.25, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-cyclopropyl-4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)anilino]-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 168888633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).