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

C23H18ClF4N7O — CID 118659109

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

4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 118659109) has the molecular formula C23H18ClF4N7O and a molecular weight of 519.89 g/mol. Its IUPAC name is 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 118659109
• Molecular Formula: C23H18ClF4N7O
• Molecular Weight: 519.89 g/mol
• Exact Mass: 519.12
• IUPAC Name: 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3nc(CCCC(F)(F)F)c4cnc(Cl)cn34)nc(N)c21
• InChI: InChI=1S/C23H18ClF4N7O/c1-22(11-4-6-12(25)7-5-11)16-17(29)32-19(33-18(16)34-21(22)36)20-31-13(3-2-8-23(26,27)28)14-9-30-15(24)10-35(14)20/h4-7,9-10H,2-3,8H2,1H3,(H3,29,32,33,34,36)
• InChIKey: OFYLHDADXLEIDR-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 111.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.89
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 118659109) is 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(c2ccc(F)cc2)C(=O)Nc2nc(-c3nc(CCCC(F)(F)F)c4cnc(Cl)cn34)nc(N)c21.

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

The InChIKey is OFYLHDADXLEIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF4N7O/c1-22(11-4-6-12(25)7-5-11)16-17(29)32-19(33-18(16)34-21(22)36)20-31-13(3-2-8-23(26,27)28)14-9-30-15(24)10-35(14)20/h4-7,9-10H,2-3,8H2,1H3,(H3,29,32,33,34,36).

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

4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 519.89 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[6-chloro-1-(4,4,4-trifluorobutyl)imidazo[1,5-a]pyrazin-3-yl]-5-(4-fluorophenyl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 118659109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).