7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C21H24F3N7O3S2 — CID 168888685

IUPAC7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCc1nn(CCN(C)C)cc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C21H24F3N7O3S2/c1-12-14(11-31(28-12)6-5-29(2)3)26-20-25-10-13(21(22,23)24)17(27-20)15-9-16-18(35-15)19(32)30(4)7-8-36(16,33)34/h9-11H,5-8H2,1-4H3,(H,25,26,27)
InChIKeyABTRQQAJRPONBB-UHFFFAOYSA-N
MW543.60 g/mol
LogP2.89
Rot. Bonds6

About 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888685) has the molecular formula C21H24F3N7O3S2 and a molecular weight of 543.60 g/mol. Its IUPAC name is 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888685
Molecular FormulaC21H24F3N7O3S2
Molecular Weight543.60 g/mol
Exact Mass543.13
IUPAC Name7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCc1nn(CCN(C)C)cc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1
InChIInChI=1S/C21H24F3N7O3S2/c1-12-14(11-31(28-12)6-5-29(2)3)26-20-25-10-13(21(22,23)24)17(27-20)15-9-16-18(35-15)19(32)30(4)7-8-36(16,33)34/h9-11H,5-8H2,1-4H3,(H,25,26,27)
InChIKeyABTRQQAJRPONBB-UHFFFAOYSA-N
XLogP2.89
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.60
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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

US20250144094, Example 200
CID 168888582
US20250144094, Example 176
CID 168888604
US20250144094, Example 192
CID 168888606
US20250144094, Example 323
CID 168888616
US20250144094, Example 123
CID 168888625
US20250144094, Example 383
CID 168888640
US20250144094, Example 319
CID 168888727
US20250144094, Example 151
CID 168888743
US20250144094, Example 174
CID 168888748
US20250144094, Example 238
CID 168888797
US20250144094, Example 366
CID 168888803
US20250144094, Example 141
CID 168888814

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888685) is 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is Cc1nn(CCN(C)C)cc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1.
What is the InChIKey of 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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 ABTRQQAJRPONBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N7O3S2/c1-12-14(11-31(28-12)6-5-29(2)3)26-20-25-10-13(21(22,23)24)17(27-20)15-9-16-18(35-15)19(32)30(4)7-8-36(16,33)34/h9-11H,5-8H2,1-4H3,(H,25,26,27).
What are the key properties of 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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 543.60 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]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 168888685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).