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

C31H35F3N6O3S2 — CID 168888684

IUPAC4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-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(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@H](C)N1C
InChIInChI=1S/C31H35F3N6O3S2/c1-17-15-39(16-18(2)38(17)3)21-8-9-24(22(12-21)19-4-5-19)36-30-35-14-23(31(32,33)34)27(37-30)25-13-26-28(44-25)29(41)40(20-6-7-20)10-11-45(26,42)43/h8-9,12-14,17-20H,4-7,10-11,15-16H2,1-3H3,(H,35,36,37)/t17-,18-/m0/s1
InChIKeyURJNEOGCUVDDON-ROUUACIJSA-N
MW660.79 g/mol
LogP5.77
Rot. Bonds6

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

4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888684) has the molecular formula C31H35F3N6O3S2 and a molecular weight of 660.79 g/mol. Its IUPAC name is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-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-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888684
Molecular FormulaC31H35F3N6O3S2
Molecular Weight660.79 g/mol
Exact Mass660.22
IUPAC Name4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-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(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@H](C)N1C
InChIInChI=1S/C31H35F3N6O3S2/c1-17-15-39(16-18(2)38(17)3)21-8-9-24(22(12-21)19-4-5-19)36-30-35-14-23(31(32,33)34)27(37-30)25-13-26-28(44-25)29(41)40(20-6-7-20)10-11-45(26,42)43/h8-9,12-14,17-20H,4-7,10-11,15-16H2,1-3H3,(H,35,36,37)/t17-,18-/m0/s1
InChIKeyURJNEOGCUVDDON-ROUUACIJSA-N
XLogP5.77
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-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-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888684) is 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-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-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-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-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-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(C4CC4)CCS5(=O)=O)n3)c(C3CC3)c2)C[C@H](C)N1C.
What is the InChIKey of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is URJNEOGCUVDDON-ROUUACIJSA-N. The full InChI is InChI=1S/C31H35F3N6O3S2/c1-17-15-39(16-18(2)38(17)3)21-8-9-24(22(12-21)19-4-5-19)36-30-35-14-23(31(32,33)34)27(37-30)25-13-26-28(44-25)29(41)40(20-6-7-20)10-11-45(26,42)43/h8-9,12-14,17-20H,4-7,10-11,15-16H2,1-3H3,(H,35,36,37)/t17-,18-/m0/s1.
What are the key properties of 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 660.79 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-7-[2-[2-cyclopropyl-4-[(3S,5S)-3,4,5-trimethylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).