4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

C23H19F5N8O2 — CID 118567007

About 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118567007) has the molecular formula C23H19F5N8O2 and a molecular weight of 534.45 g/mol. Its IUPAC name is 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118567007
• Molecular Formula: C23H19F5N8O2
• Molecular Weight: 534.45 g/mol
• Exact Mass: 534.16
• IUPAC Name: 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(OC(F)F)cn2)C(=O)Nc2nc(-c3cn4ccnc4c(CCCC(F)(F)F)n3)nc(N)c21
• InChI: InChI=1S/C23H19F5N8O2/c1-22(14-5-4-11(9-31-14)38-21(24)25)15-16(29)33-17(34-18(15)35-20(22)37)13-10-36-8-7-30-19(36)12(32-13)3-2-6-23(26,27)28/h4-5,7-10,21H,2-3,6H2,1H3,(H3,29,33,34,35,37)
• InChIKey: BOWPZLHQFYWMOX-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 133.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.45
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118567007) is 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(OC(F)F)cn2)C(=O)Nc2nc(-c3cn4ccnc4c(CCCC(F)(F)F)n3)nc(N)c21.

What is the InChIKey of 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is BOWPZLHQFYWMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F5N8O2/c1-22(14-5-4-11(9-31-14)38-21(24)25)15-16(29)33-17(34-18(15)35-20(22)37)13-10-36-8-7-30-19(36)12(32-13)3-2-6-23(26,27)28/h4-5,7-10,21H,2-3,6H2,1H3,(H3,29,33,34,35,37).

What are the key properties of 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 534.45 g/mol, XLogP of 3.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[5-(difluoromethoxy)-2-pyridinyl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118567007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).