7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C26H27F3N6O3S2 — CID 168888797

IUPAC7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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(N5CCNCC5)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C26H27F3N6O3S2/c1-34-10-11-40(37,38)21-13-20(39-23(21)24(34)36)22-18(26(27,28)29)14-31-25(33-22)32-19-5-4-16(12-17(19)15-2-3-15)35-8-6-30-7-9-35/h4-5,12-15,30H,2-3,6-11H2,1H3,(H,31,32,33)
InChIKeyLEKDYOGFCMYLAH-UHFFFAOYSA-N
MW592.67 g/mol
LogP4.11
Rot. Bonds5

About 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888797) has the molecular formula C26H27F3N6O3S2 and a molecular weight of 592.67 g/mol. Its IUPAC name is 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888797
Molecular FormulaC26H27F3N6O3S2
Molecular Weight592.67 g/mol
Exact Mass592.15
IUPAC Name7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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(N5CCNCC5)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C26H27F3N6O3S2/c1-34-10-11-40(37,38)21-13-20(39-23(21)24(34)36)22-18(26(27,28)29)14-31-25(33-22)32-19-5-4-16(12-17(19)15-2-3-15)35-8-6-30-7-9-35/h4-5,12-15,30H,2-3,6-11H2,1H3,(H,31,32,33)
InChIKeyLEKDYOGFCMYLAH-UHFFFAOYSA-N
XLogP4.11
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.67
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888797) is 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-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(N5CCNCC5)cc4C4CC4)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is LEKDYOGFCMYLAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O3S2/c1-34-10-11-40(37,38)21-13-20(39-23(21)24(34)36)22-18(26(27,28)29)14-31-25(33-22)32-19-5-4-16(12-17(19)15-2-3-15)35-8-6-30-7-9-35/h4-5,12-15,30H,2-3,6-11H2,1H3,(H,31,32,33).
What are the key properties of 7-[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-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-piperazin-1-ylanilino)-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 592.67 g/mol, XLogP of 4.11, 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-piperazin-1-ylanilino)-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 168888797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).