methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C22H26FN5O4S — CID 151314952

IUPACmethyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2nc(N3CC(Oc4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1
InChIInChI=1S/C22H26FN5O4S/c1-31-22(29)27-9-2-3-15(11-27)24-20-19-18(8-10-33(19)30)25-21(26-20)28-12-17(13-28)32-16-6-4-14(23)5-7-16/h4-7,15,17H,2-3,8-13H2,1H3,(H,24,25,26)/t15-,33-/m1/s1
InChIKeyOFFGVIDDSBLDCJ-RQOHWKINSA-N
MW475.55 g/mol
LogP2.19
Rot. Bonds5

About methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 151314952) has the molecular formula C22H26FN5O4S and a molecular weight of 475.55 g/mol. Its IUPAC name is methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID151314952
Molecular FormulaC22H26FN5O4S
Molecular Weight475.55 g/mol
Exact Mass475.17
IUPAC Namemethyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](Nc2nc(N3CC(Oc4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1
InChIInChI=1S/C22H26FN5O4S/c1-31-22(29)27-9-2-3-15(11-27)24-20-19-18(8-10-33(19)30)25-21(26-20)28-12-17(13-28)32-16-6-4-14(23)5-7-16/h4-7,15,17H,2-3,8-13H2,1H3,(H,24,25,26)/t15-,33-/m1/s1
InChIKeyOFFGVIDDSBLDCJ-RQOHWKINSA-N
XLogP2.19
TPSA96.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 151314952) is methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](Nc2nc(N3CC(Oc4ccc(F)cc4)C3)nc3c2[S@](=O)CC3)C1.
What is the InChIKey of methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is OFFGVIDDSBLDCJ-RQOHWKINSA-N. The full InChI is InChI=1S/C22H26FN5O4S/c1-31-22(29)27-9-2-3-15(11-27)24-20-19-18(8-10-33(19)30)25-21(26-20)28-12-17(13-28)32-16-6-4-14(23)5-7-16/h4-7,15,17H,2-3,8-13H2,1H3,(H,24,25,26)/t15-,33-/m1/s1.
What are the key properties of methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(5R)-2-[3-(4-fluorophenoxy)azetidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 151314952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).