7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H33F3N6O4S2 — CID 168889421

IUPAC7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESC[C@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C30H33F3N6O4S2/c1-17-14-38(8-7-37(17)2)19-5-6-23(21(11-19)18-3-4-18)35-29-34-13-22(30(31,32)33)26(36-29)24-12-25-27(44-24)28(40)39(20-15-43-16-20)9-10-45(25,41)42/h5-6,11-13,17-18,20H,3-4,7-10,14-16H2,1-2H3,(H,34,35,36)/t17-/m0/s1
InChIKeyAUIIMQWFYXVOBC-KRWDZBQOSA-N
MW662.76 g/mol
LogP4.61
Rot. Bonds6

About 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889421) has the molecular formula C30H33F3N6O4S2 and a molecular weight of 662.76 g/mol. Its IUPAC name is 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168889421
Molecular FormulaC30H33F3N6O4S2
Molecular Weight662.76 g/mol
Exact Mass662.20
IUPAC Name7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESC[C@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C30H33F3N6O4S2/c1-17-14-38(8-7-37(17)2)19-5-6-23(21(11-19)18-3-4-18)35-29-34-13-22(30(31,32)33)26(36-29)24-12-25-27(44-24)28(40)39(20-15-43-16-20)9-10-45(25,41)42/h5-6,11-13,17-18,20H,3-4,7-10,14-16H2,1-2H3,(H,34,35,36)/t17-/m0/s1
InChIKeyAUIIMQWFYXVOBC-KRWDZBQOSA-N
XLogP4.61
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500662.76
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-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-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889421) is 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-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-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is C[C@H]1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4COC4)CCS5(=O)=O)n3)c(C3CC3)c2)CCN1C.
What is the InChIKey of 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is AUIIMQWFYXVOBC-KRWDZBQOSA-N. The full InChI is InChI=1S/C30H33F3N6O4S2/c1-17-14-38(8-7-37(17)2)19-5-6-23(21(11-19)18-3-4-18)35-29-34-13-22(30(31,32)33)26(36-29)24-12-25-27(44-24)28(40)39(20-15-43-16-20)9-10-45(25,41)42/h5-6,11-13,17-18,20H,3-4,7-10,14-16H2,1-2H3,(H,34,35,36)/t17-/m0/s1.
What are the key properties of 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 662.76 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-cyclopropyl-4-[(3S)-3,4-dimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168889421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).