2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide

C18H20ClF3N6O2 — CID 89025655

About 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide

2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide (PubChem CID 89025655) has the molecular formula C18H20ClF3N6O2 and a molecular weight of 444.85 g/mol. Its IUPAC name is 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide
• PubChem CID: 89025655
• Molecular Formula: C18H20ClF3N6O2
• Molecular Weight: 444.85 g/mol
• Exact Mass: 444.13
• IUPAC Name: 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1CN(Cc2ncc(C)c(OC(F)(F)F)c2C)c2nc(N)nc(Cl)c21
• InChI: InChI=1S/C18H20ClF3N6O2/c1-8-5-25-11(9(2)14(8)30-18(20,21)22)7-28-6-10(4-12(29)24-3)13-15(19)26-17(23)27-16(13)28/h5,10H,4,6-7H2,1-3H3,(H,24,29)(H2,23,26,27)
• InChIKey: JMHRPVTUEQHTQU-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.85
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide?

The IUPAC name of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide (CID 89025655) is 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide.

What is the SMILES notation for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide?

The canonical SMILES for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide is CNC(=O)CC1CN(Cc2ncc(C)c(OC(F)(F)F)c2C)c2nc(N)nc(Cl)c21.

What is the InChIKey of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide?

The InChIKey is JMHRPVTUEQHTQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N6O2/c1-8-5-25-11(9(2)14(8)30-18(20,21)22)7-28-6-10(4-12(29)24-3)13-15(19)26-17(23)27-16(13)28/h5,10H,4,6-7H2,1-3H3,(H,24,29)(H2,23,26,27).

What are the key properties of 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide?

2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide has a molecular weight of 444.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-4-chloro-7-[[3,5-dimethyl-4-(trifluoromethoxy)-2-pyridinyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-5-yl]-N-methylacetamide is sourced from PubChem (CID 89025655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).