7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C24H24ClF3N6O2S2 — CID 172575517

IUPAC7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5=O)n3)c(Cl)c2)CC1
InChIInChI=1S/C24H24ClF3N6O2S2/c1-32-5-7-34(8-6-32)14-3-4-17(16(25)11-14)30-23-29-13-15(24(26,27)28)20(31-23)18-12-19-21(37-18)22(35)33(2)9-10-38(19)36/h3-4,11-13H,5-10H2,1-2H3,(H,29,30,31)
InChIKeyTXGZEQKEKUFVMZ-UHFFFAOYSA-N
MW585.08 g/mol
LogP4.57
Rot. Bonds4

About 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 172575517) has the molecular formula C24H24ClF3N6O2S2 and a molecular weight of 585.08 g/mol. Its IUPAC name is 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID172575517
Molecular FormulaC24H24ClF3N6O2S2
Molecular Weight585.08 g/mol
Exact Mass584.10
IUPAC Name7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5=O)n3)c(Cl)c2)CC1
InChIInChI=1S/C24H24ClF3N6O2S2/c1-32-5-7-34(8-6-32)14-3-4-17(16(25)11-14)30-23-29-13-15(24(26,27)28)20(31-23)18-12-19-21(37-18)22(35)33(2)9-10-38(19)36/h3-4,11-13H,5-10H2,1-2H3,(H,29,30,31)
InChIKeyTXGZEQKEKUFVMZ-UHFFFAOYSA-N
XLogP4.57
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.08
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

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US20250144094, Example 41
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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 172575517) is 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C)CCS5=O)n3)c(Cl)c2)CC1.
What is the InChIKey of 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is TXGZEQKEKUFVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N6O2S2/c1-32-5-7-34(8-6-32)14-3-4-17(16(25)11-14)30-23-29-13-15(24(26,27)28)20(31-23)18-12-19-21(37-18)22(35)33(2)9-10-38(19)36/h3-4,11-13H,5-10H2,1-2H3,(H,29,30,31).
What are the key properties of 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 585.08 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1-oxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 172575517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).