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

C22H27F2N7O3 — CID 166085414

IUPAC[(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluorobutyl)piperazin-1-yl]methanone
SMILESCCC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2c2nc(N)c3nc(-c4ccco4)oc3n2)CC1
InChIInChI=1S/C22H27F2N7O3/c1-2-22(23,24)13-29-8-10-30(11-9-29)20(32)14-5-3-7-31(14)21-27-17(25)16-19(28-21)34-18(26-16)15-6-4-12-33-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H2,25,27,28)/t14-/m0/s1
InChIKeyZYYHKOFHMUSSAS-AWEZNQCLSA-N
MW475.50 g/mol
LogP2.62
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-difluorobutyl)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-difluorobutyl)piperazin-1-yl]methanone (PubChem CID 166085414) has the molecular formula C22H27F2N7O3 and a molecular weight of 475.50 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-difluorobutyl)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-difluorobutyl)piperazin-1-yl]methanone
PubChem CID166085414
Molecular FormulaC22H27F2N7O3
Molecular Weight475.50 g/mol
Exact Mass475.21
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-difluorobutyl)piperazin-1-yl]methanone
SMILESCCC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2c2nc(N)c3nc(-c4ccco4)oc3n2)CC1
InChIInChI=1S/C22H27F2N7O3/c1-2-22(23,24)13-29-8-10-30(11-9-29)20(32)14-5-3-7-31(14)21-27-17(25)16-19(28-21)34-18(26-16)15-6-4-12-33-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H2,25,27,28)/t14-/m0/s1
InChIKeyZYYHKOFHMUSSAS-AWEZNQCLSA-N
XLogP2.62
TPSA117.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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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-difluorobutyl)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-difluorobutyl)piperazin-1-yl]methanone (CID 166085414) is [(2S)-1-[7-amino-2-(furan-2-yl)-[1,3]oxazolo[5,4-d]pyrimidin-5-yl]pyrrolidin-2-yl]-[4-(2,2-difluorobutyl)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-difluorobutyl)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-difluorobutyl)piperazin-1-yl]methanone is CCC(F)(F)CN1CCN(C(=O)[C@@H]2CCCN2c2nc(N)c3nc(-c4ccco4)oc3n2)CC1.
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-difluorobutyl)piperazin-1-yl]methanone?
The InChIKey is ZYYHKOFHMUSSAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H27F2N7O3/c1-2-22(23,24)13-29-8-10-30(11-9-29)20(32)14-5-3-7-31(14)21-27-17(25)16-19(28-21)34-18(26-16)15-6-4-12-33-15/h4,6,12,14H,2-3,5,7-11,13H2,1H3,(H2,25,27,28)/t14-/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-difluorobutyl)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-difluorobutyl)piperazin-1-yl]methanone has a molecular weight of 475.50 g/mol, XLogP of 2.62, 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-difluorobutyl)piperazin-1-yl]methanone is sourced from PubChem (CID 166085414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).