tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H27ClF3N5O3S — CID 168889306

About tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 168889306) has the molecular formula C26H27ClF3N5O3S and a molecular weight of 582.05 g/mol. Its IUPAC name is tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 168889306
• Molecular Formula: C26H27ClF3N5O3S
• Molecular Weight: 582.05 g/mol
• Exact Mass: 581.15
• IUPAC Name: tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CN(C)C(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C(=O)OC(C)(C)C)CC4)ncc2C(F)(F)F)c1
• InChI: InChI=1S/C26H27ClF3N5O3S/c1-25(2,3)38-24(37)35-7-6-14-9-19(18(27)8-15(14)12-35)32-23-31-11-17(26(28,29)30)21(33-23)20-10-16(13-39-20)22(36)34(4)5/h8-11,13H,6-7,12H2,1-5H3,(H,31,32,33)
• InChIKey: HIUWZVHEYMXSDG-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.05
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 168889306) is tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN(C)C(=O)c1csc(-c2nc(Nc3cc4c(cc3Cl)CN(C(=O)OC(C)(C)C)CC4)ncc2C(F)(F)F)c1.

What is the InChIKey of tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is HIUWZVHEYMXSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF3N5O3S/c1-25(2,3)38-24(37)35-7-6-14-9-19(18(27)8-15(14)12-35)32-23-31-11-17(26(28,29)30)21(33-23)20-10-16(13-39-20)22(36)34(4)5/h8-11,13H,6-7,12H2,1-5H3,(H,31,32,33).

What are the key properties of tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 582.05 g/mol, XLogP of 6.62, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-6-[[4-[4-(dimethylcarbamoyl)thiophen-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 168889306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).