tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C21H24N6O4 — CID 153307073

IUPACtert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccnc2ncn(Cc3nc(C4[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]45)no3)c(=O)c12
InChIInChI=1S/C21H24N6O4/c1-11-5-6-22-17-15(11)19(28)27(10-23-17)9-14-24-18(25-31-14)16-12-7-26(8-13(12)16)20(29)30-21(2,3)4/h5-6,10,12-13,16H,7-9H2,1-4H3/t12-,13+,16?
InChIKeyNKBJIQXEEXCRFV-OCZCAGDBSA-N
MW424.46 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 153307073) has the molecular formula C21H24N6O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID153307073
Molecular FormulaC21H24N6O4
Molecular Weight424.46 g/mol
Exact Mass424.19
IUPAC Nametert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCc1ccnc2ncn(Cc3nc(C4[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]45)no3)c(=O)c12
InChIInChI=1S/C21H24N6O4/c1-11-5-6-22-17-15(11)19(28)27(10-23-17)9-14-24-18(25-31-14)16-12-7-26(8-13(12)16)20(29)30-21(2,3)4/h5-6,10,12-13,16H,7-9H2,1-4H3/t12-,13+,16?
InChIKeyNKBJIQXEEXCRFV-OCZCAGDBSA-N
XLogP2.11
TPSA116.24 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 153307073) is tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is Cc1ccnc2ncn(Cc3nc(C4[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]45)no3)c(=O)c12.
What is the InChIKey of tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is NKBJIQXEEXCRFV-OCZCAGDBSA-N. The full InChI is InChI=1S/C21H24N6O4/c1-11-5-6-22-17-15(11)19(28)27(10-23-17)9-14-24-18(25-31-14)16-12-7-26(8-13(12)16)20(29)30-21(2,3)4/h5-6,10,12-13,16H,7-9H2,1-4H3/t12-,13+,16?.
What are the key properties of tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 424.46 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-6-[5-[(5-methyl-4-oxopyrido[2,3-d]pyrimidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 153307073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).