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

C59H64F6N12O2S4 — CID 170570220

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1.CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C30H33F3N6OS2.C29H31F3N6OS2/c1-17-16-38(10-9-37(17)2)20-7-8-23(21(13-20)18-3-4-18)35-29-34-15-22(30(31,32)33)26(36-29)24-14-25-27(42-24)28(40)39(11-12-41-25)19-5-6-19;1-16-15-37(9-8-33-16)19-6-7-22(20(12-19)17-2-3-17)35-28-34-14-21(29(30,31)32)25(36-28)23-13-24-26(41-23)27(39)38(10-11-40-24)18-4-5-18/h7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3,(H,34,35,36);6-7,12-14,16-18,33H,2-5,8-11,15H2,1H3,(H,34,35,36)
InChIKeyYYUQHIXJZUNGEC-UHFFFAOYSA-N
MW1215.50 g/mol
LogP13.05
Rot. Bonds12

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

4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170570220) has the molecular formula C59H64F6N12O2S4 and a molecular weight of 1215.50 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID170570220
Molecular FormulaC59H64F6N12O2S4
Molecular Weight1215.50 g/mol
Exact Mass1214.41
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1.CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1C
InChIInChI=1S/C30H33F3N6OS2.C29H31F3N6OS2/c1-17-16-38(10-9-37(17)2)20-7-8-23(21(13-20)18-3-4-18)35-29-34-15-22(30(31,32)33)26(36-29)24-14-25-27(42-24)28(40)39(11-12-41-25)19-5-6-19;1-16-15-37(9-8-33-16)19-6-7-22(20(12-19)17-2-3-17)35-28-34-14-21(29(30,31)32)25(36-28)23-13-24-26(41-23)27(39)38(10-11-40-24)18-4-5-18/h7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3,(H,34,35,36);6-7,12-14,16-18,33H,2-5,8-11,15H2,1H3,(H,34,35,36)
InChIKeyYYUQHIXJZUNGEC-UHFFFAOYSA-N
XLogP13.05
TPSA137.99 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001215.50
LogP ≤ 513.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-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 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170570220) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1.CC1CN(c2ccc(Nc3ncc(C(F)(F)F)c(-c4cc5c(s4)C(=O)N(C4CC4)CCS5)n3)c(C3CC3)c2)CCN1C.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is YYUQHIXJZUNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N6OS2.C29H31F3N6OS2/c1-17-16-38(10-9-37(17)2)20-7-8-23(21(13-20)18-3-4-18)35-29-34-15-22(30(31,32)33)26(36-29)24-14-25-27(42-24)28(40)39(11-12-41-25)19-5-6-19;1-16-15-37(9-8-33-16)19-6-7-22(20(12-19)17-2-3-17)35-28-34-14-21(29(30,31)32)25(36-28)23-13-24-26(41-23)27(39)38(10-11-40-24)18-4-5-18/h7-8,13-15,17-19H,3-6,9-12,16H2,1-2H3,(H,34,35,36);6-7,12-14,16-18,33H,2-5,8-11,15H2,1H3,(H,34,35,36).
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 1215.50 g/mol, XLogP of 13.05, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;4-cyclopropyl-7-[2-[2-cyclopropyl-4-(3-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170570220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).