tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate

C22H28FN5O4 — CID 57495311

IUPACtert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1F
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(29)28-7-5-15(11-28)31-19-16-12-27(8-6-18(16)25-13-26-19)14-9-17(23)20(30-4)24-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3/t15-/m0/s1
InChIKeyAAQXCSPAHGCZIL-HNNXBMFYSA-N
MW445.50 g/mol
LogP2.97
Rot. Bonds4

About tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate (PubChem CID 57495311) has the molecular formula C22H28FN5O4 and a molecular weight of 445.50 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
PubChem CID57495311
Molecular FormulaC22H28FN5O4
Molecular Weight445.50 g/mol
Exact Mass445.21
IUPAC Nametert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1F
InChIInChI=1S/C22H28FN5O4/c1-22(2,3)32-21(29)28-7-5-15(11-28)31-19-16-12-27(8-6-18(16)25-13-26-19)14-9-17(23)20(30-4)24-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3/t15-/m0/s1
InChIKeyAAQXCSPAHGCZIL-HNNXBMFYSA-N
XLogP2.97
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate (CID 57495311) is tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)OC(C)(C)C)C4)c3C2)cc1F.
What is the InChIKey of tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
The InChIKey is AAQXCSPAHGCZIL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H28FN5O4/c1-22(2,3)32-21(29)28-7-5-15(11-28)31-19-16-12-27(8-6-18(16)25-13-26-19)14-9-17(23)20(30-4)24-10-14/h9-10,13,15H,5-8,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[6-(5-fluoro-6-methoxy-3-pyridinyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 57495311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).