[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone

C25H21F6N5O2S — CID 143814523

About [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone

[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone (PubChem CID 143814523) has the molecular formula C25H21F6N5O2S and a molecular weight of 569.53 g/mol. Its IUPAC name is [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone
• PubChem CID: 143814523
• Molecular Formula: C25H21F6N5O2S
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone
• SMILES: O=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCN(C2C=C(C(F)(F)F)C=CC2)CC1
• InChI: InChI=1S/C25H21F6N5O2S/c26-24(27,28)15-2-1-3-17(12-15)35-8-10-36(11-9-35)23(37)20-13-19-21(32-14-33-22(19)39-20)34-16-4-6-18(7-5-16)38-25(29,30)31/h1-2,4-7,12-14,17H,3,8-11H2,(H,32,33,34)
• InChIKey: ISIRLDSYVXNVBH-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone?

The IUPAC name of [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone (CID 143814523) is [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone.

What is the SMILES notation for [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone?

The canonical SMILES for [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone is O=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCN(C2C=C(C(F)(F)F)C=CC2)CC1.

What is the InChIKey of [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone?

The InChIKey is ISIRLDSYVXNVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F6N5O2S/c26-24(27,28)15-2-1-3-17(12-15)35-8-10-36(11-9-35)23(37)20-13-19-21(32-14-33-22(19)39-20)34-16-4-6-18(7-5-16)38-25(29,30)31/h1-2,4-7,12-14,17H,3,8-11H2,(H,32,33,34).

What are the key properties of [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone?

[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone has a molecular weight of 569.53 g/mol, XLogP of 5.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]-[4-[3-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 143814523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).