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

C21H23F4N7O3 — CID 166085439

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(F)(F)C(F)F)CC2)nc2oc(-c3ccco3)nc12
InChIInChI=1S/C21H23F4N7O3/c22-19(23)21(24,25)11-30-6-8-31(9-7-30)18(33)12-3-1-5-32(12)20-28-15(26)14-17(29-20)35-16(27-14)13-4-2-10-34-13/h2,4,10,12,19H,1,3,5-9,11H2,(H2,26,28,29)/t12-/m0/s1
InChIKeyLXFLBJNHLQGKFS-LBPRGKRZSA-N
MW497.45 g/mol
LogP2.47
Rot. Bonds6

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone (PubChem CID 166085439) has the molecular formula C21H23F4N7O3 and a molecular weight of 497.45 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-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone
PubChem CID166085439
Molecular FormulaC21H23F4N7O3
Molecular Weight497.45 g/mol
Exact Mass497.18
IUPAC Name[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(F)(F)C(F)F)CC2)nc2oc(-c3ccco3)nc12
InChIInChI=1S/C21H23F4N7O3/c22-19(23)21(24,25)11-30-6-8-31(9-7-30)18(33)12-3-1-5-32(12)20-28-15(26)14-17(29-20)35-16(27-14)13-4-2-10-34-13/h2,4,10,12,19H,1,3,5-9,11H2,(H2,26,28,29)/t12-/m0/s1
InChIKeyLXFLBJNHLQGKFS-LBPRGKRZSA-N
XLogP2.47
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone (CID 166085439) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(F)(F)C(F)F)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone?
The InChIKey is LXFLBJNHLQGKFS-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H23F4N7O3/c22-19(23)21(24,25)11-30-6-8-31(9-7-30)18(33)12-3-1-5-32(12)20-28-15(26)14-17(29-20)35-16(27-14)13-4-2-10-34-13/h2,4,10,12,19H,1,3,5-9,11H2,(H2,26,28,29)/t12-/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-(2,2,3,3-tetrafluoropropyl)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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone has a molecular weight of 497.45 g/mol, XLogP of 2.47, 6 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-(2,2,3,3-tetrafluoropropyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166085439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).