[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone

C25H25F2N7O3 — CID 171744835

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone (PubChem CID 171744835) has the molecular formula C25H25F2N7O3 and a molecular weight of 509.52 g/mol. Its IUPAC name is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone
• PubChem CID: 171744835
• Molecular Formula: C25H25F2N7O3
• Molecular Weight: 509.52 g/mol
• Exact Mass: 509.20
• IUPAC Name: [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone
• SMILES: Nc1nc(N2CCC[C@H]2C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)nc2oc(-c3ccco3)nc12
• InChI: InChI=1S/C25H25F2N7O3/c26-16-6-5-15(17(27)13-16)14-32-8-10-33(11-9-32)24(35)18-3-1-7-34(18)25-30-21(28)20-23(31-25)37-22(29-20)19-4-2-12-36-19/h2,4-6,12-13,18H,1,3,7-11,14H2,(H2,28,30,31)/t18-/m0/s1
• InChIKey: PRLPIDMQHDTOCB-SFHVURJKSA-N
• XLogP: 3.05
• TPSA: 117.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.52
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone (CID 171744835) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(Cc3ccc(F)cc3F)CC2)nc2oc(-c3ccco3)nc12.

What is the InChIKey of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?

The InChIKey is PRLPIDMQHDTOCB-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25F2N7O3/c26-16-6-5-15(17(27)13-16)14-32-8-10-33(11-9-32)24(35)18-3-1-7-34(18)25-30-21(28)20-23(31-25)37-22(29-20)19-4-2-12-36-19/h2,4-6,12-13,18H,1,3,7-11,14H2,(H2,28,30,31)/t18-/m0/s1.

What are the key properties of [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone?

[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone has a molecular weight of 509.52 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 171744835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).