ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C22H27F3N6O2 — CID 177061307

About ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 177061307) has the molecular formula C22H27F3N6O2 and a molecular weight of 464.49 g/mol. Its IUPAC name is ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• PubChem CID: 177061307
• Molecular Formula: C22H27F3N6O2
• Molecular Weight: 464.49 g/mol
• Exact Mass: 464.21
• IUPAC Name: ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
• SMILES: CC.Cc1nc2c(c(N3CCC3)n1)CN(C(=O)OC1CN(c3cc(C(F)(F)F)ccn3)C1)C2
• InChI: InChI=1S/C20H21F3N6O2.C2H6/c1-12-25-16-11-29(10-15(16)18(26-12)27-5-2-6-27)19(30)31-14-8-28(9-14)17-7-13(3-4-24-17)20(21,22)23;1-2/h3-4,7,14H,2,5-6,8-11H2,1H3;1-2H3
• InChIKey: HAHVOGYZLMPZMX-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 74.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.49
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The IUPAC name of ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 177061307) is ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

What is the SMILES notation for ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The canonical SMILES for ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC.Cc1nc2c(c(N3CCC3)n1)CN(C(=O)OC1CN(c3cc(C(F)(F)F)ccn3)C1)C2.

What is the InChIKey of ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

The InChIKey is HAHVOGYZLMPZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2.C2H6/c1-12-25-16-11-29(10-15(16)18(26-12)27-5-2-6-27)19(30)31-14-8-28(9-14)17-7-13(3-4-24-17)20(21,22)23;1-2/h3-4,7,14H,2,5-6,8-11H2,1H3;1-2H3.

What are the key properties of ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?

ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;[1-[4-(trifluoromethyl)-2-pyridinyl]azetidin-3-yl] 4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 177061307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).