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

C29H33F3N6O3S2 — CID 168888803

IUPAC4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O3S2/c1-4-18-11-20(37-14-16(2)34-17(3)15-37)7-8-22(18)35-28-33-13-21(29(30,31)32)25(36-28)23-12-24-26(42-23)27(39)38(19-5-6-19)9-10-43(24,40)41/h7-8,11-13,16-17,19,34H,4-6,9-10,14-15H2,1-3H3,(H,33,35,36)/t16-,17+
InChIKeyUJUQUBNSCHSGCB-CALCHBBNSA-N
MW634.75 g/mol
LogP5.11
Rot. Bonds6

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

4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888803) has the molecular formula C29H33F3N6O3S2 and a molecular weight of 634.75 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888803
Molecular FormulaC29H33F3N6O3S2
Molecular Weight634.75 g/mol
Exact Mass634.20
IUPAC Name4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O3S2/c1-4-18-11-20(37-14-16(2)34-17(3)15-37)7-8-22(18)35-28-33-13-21(29(30,31)32)25(36-28)23-12-24-26(42-23)27(39)38(19-5-6-19)9-10-43(24,40)41/h7-8,11-13,16-17,19,34H,4-6,9-10,14-15H2,1-3H3,(H,33,35,36)/t16-,17+
InChIKeyUJUQUBNSCHSGCB-CALCHBBNSA-N
XLogP5.11
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.75
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888803) is 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2C[C@@H](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2CC2)CCS3(=O)=O)n1.
What is the InChIKey of 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is UJUQUBNSCHSGCB-CALCHBBNSA-N. The full InChI is InChI=1S/C29H33F3N6O3S2/c1-4-18-11-20(37-14-16(2)34-17(3)15-37)7-8-22(18)35-28-33-13-21(29(30,31)32)25(36-28)23-12-24-26(42-23)27(39)38(19-5-6-19)9-10-43(24,40)41/h7-8,11-13,16-17,19,34H,4-6,9-10,14-15H2,1-3H3,(H,33,35,36)/t16-,17+.
What are the key properties of 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 634.75 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).