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

C20H23F2N7O3 — CID 166085422

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoroethyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(F)F)CC2)nc2oc(-c3ccco3)nc12
InChIInChI=1S/C20H23F2N7O3/c21-14(22)11-27-6-8-28(9-7-27)19(30)12-3-1-5-29(12)20-25-16(23)15-18(26-20)32-17(24-15)13-4-2-10-31-13/h2,4,10,12,14H,1,3,5-9,11H2,(H2,23,25,26)/t12-/m0/s1
InChIKeyGLLBICSKAMKTKE-LBPRGKRZSA-N
MW447.45 g/mol
LogP1.84
Rot. Bonds5

About [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoroethyl)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-difluoroethyl)piperazin-1-yl]methanone (PubChem CID 166085422) has the molecular formula C20H23F2N7O3 and a molecular weight of 447.45 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-difluoroethyl)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-difluoroethyl)piperazin-1-yl]methanone
PubChem CID166085422
Molecular FormulaC20H23F2N7O3
Molecular Weight447.45 g/mol
Exact Mass447.18
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-difluoroethyl)piperazin-1-yl]methanone
SMILESNc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(F)F)CC2)nc2oc(-c3ccco3)nc12
InChIInChI=1S/C20H23F2N7O3/c21-14(22)11-27-6-8-28(9-7-27)19(30)12-3-1-5-29(12)20-25-16(23)15-18(26-20)32-17(24-15)13-4-2-10-31-13/h2,4,10,12,14H,1,3,5-9,11H2,(H2,23,25,26)/t12-/m0/s1
InChIKeyGLLBICSKAMKTKE-LBPRGKRZSA-N
XLogP1.84
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-difluoroethyl)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-difluoroethyl)piperazin-1-yl]methanone (CID 166085422) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluoroethyl)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-difluoroethyl)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-difluoroethyl)piperazin-1-yl]methanone is Nc1nc(N2CCC[C@H]2C(=O)N2CCN(CC(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-difluoroethyl)piperazin-1-yl]methanone?
The InChIKey is GLLBICSKAMKTKE-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H23F2N7O3/c21-14(22)11-27-6-8-28(9-7-27)19(30)12-3-1-5-29(12)20-25-16(23)15-18(26-20)32-17(24-15)13-4-2-10-31-13/h2,4,10,12,14H,1,3,5-9,11H2,(H2,23,25,26)/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-difluoroethyl)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-difluoroethyl)piperazin-1-yl]methanone has a molecular weight of 447.45 g/mol, XLogP of 1.84, 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-(2,2-difluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166085422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).