5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine

C27H26F3N9S — CID 177142133

About 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine

5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine (PubChem CID 177142133) has the molecular formula C27H26F3N9S and a molecular weight of 565.63 g/mol. Its IUPAC name is 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine.

Molecular Properties

• Compound Name: 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
• PubChem CID: 177142133
• Molecular Formula: C27H26F3N9S
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.20
• IUPAC Name: 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine
• SMILES: CCc1ncnc(C2CC2)c1-c1nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2nsnc2n1
• InChI: InChI=1S/C27H26F3N9S/c1-4-18-20(21(16-9-10-16)33-13-32-18)23-35-24(22-25(36-23)38-40-37-22)31-11-15-5-7-17(8-6-15)26-34-19(27(28,29)30)12-39(26)14(2)3/h5-8,12-14,16H,4,9-11H2,1-3H3,(H,31,35,36,38)
• InChIKey: IKUYRVRCQILZLJ-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine?

The IUPAC name of 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine (CID 177142133) is 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine.

What is the SMILES notation for 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine?

The canonical SMILES for 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine is CCc1ncnc(C2CC2)c1-c1nc(NCc2ccc(-c3nc(C(F)(F)F)cn3C(C)C)cc2)c2nsnc2n1.

What is the InChIKey of 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine?

The InChIKey is IKUYRVRCQILZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9S/c1-4-18-20(21(16-9-10-16)33-13-32-18)23-35-24(22-25(36-23)38-40-37-22)31-11-15-5-7-17(8-6-15)26-34-19(27(28,29)30)12-39(26)14(2)3/h5-8,12-14,16H,4,9-11H2,1-3H3,(H,31,35,36,38).

What are the key properties of 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine?

5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine has a molecular weight of 565.63 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-cyclopropyl-6-ethylpyrimidin-5-yl)-N-[[4-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-[1,2,5]thiadiazolo[3,4-d]pyrimidin-7-amine is sourced from PubChem (CID 177142133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).