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

C25H23F5N8O — CID 118567054

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

4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118567054) has the molecular formula C25H23F5N8O and a molecular weight of 546.50 g/mol. Its IUPAC name is 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118567054
• Molecular Formula: C25H23F5N8O
• Molecular Weight: 546.50 g/mol
• Exact Mass: 546.19
• IUPAC Name: 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC(C)c1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)cn1
• InChI: InChI=1S/C25H23F5N8O/c1-12(2)14-5-4-13(10-33-14)23(3)17-18(31)35-19(36-20(17)37-22(23)39)16-11-38-9-8-32-21(38)15(34-16)6-7-24(26,27)25(28,29)30/h4-5,8-12H,6-7H2,1-3H3,(H3,31,35,36,37,39)
• InChIKey: RUXJEIJLUBLQHQ-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 123.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.50
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118567054) is 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC(C)c1ccc(C2(C)C(=O)Nc3nc(-c4cn5ccnc5c(CCC(F)(F)C(F)(F)F)n4)nc(N)c32)cn1.

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

The InChIKey is RUXJEIJLUBLQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F5N8O/c1-12(2)14-5-4-13(10-33-14)23(3)17-18(31)35-19(36-20(17)37-22(23)39)16-11-38-9-8-32-21(38)15(34-16)6-7-24(26,27)25(28,29)30/h4-5,8-12H,6-7H2,1-3H3,(H3,31,35,36,37,39).

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

4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 546.50 g/mol, XLogP of 4.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-methyl-2-[8-(3,3,4,4,4-pentafluorobutyl)imidazo[1,2-a]pyrazin-6-yl]-5-(6-propan-2-yl-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118567054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).