tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate

C23H28F3N5O2 — CID 155687993

IUPACtert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESC[C@@H](Nc1nc(C2CN(C(=O)OC(C)(C)C)C2)nc2c1CNC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H28F3N5O2/c1-12(14-6-5-7-15(18(14)24)19(25)26)28-21-16-8-27-9-17(16)29-20(30-21)13-10-31(11-13)22(32)33-23(2,3)4/h5-7,12-13,19,27H,8-11H2,1-4H3,(H,28,29,30)/t12-/m1/s1
InChIKeyOSUPCVGZVWVZGY-GFCCVEGCSA-N
MW463.50 g/mol
LogP4.66
Rot. Bonds5

About tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate

tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate (PubChem CID 155687993) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
PubChem CID155687993
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Nametert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate
SMILESC[C@@H](Nc1nc(C2CN(C(=O)OC(C)(C)C)C2)nc2c1CNC2)c1cccc(C(F)F)c1F
InChIInChI=1S/C23H28F3N5O2/c1-12(14-6-5-7-15(18(14)24)19(25)26)28-21-16-8-27-9-17(16)29-20(30-21)13-10-31(11-13)22(32)33-23(2,3)4/h5-7,12-13,19,27H,8-11H2,1-4H3,(H,28,29,30)/t12-/m1/s1
InChIKeyOSUPCVGZVWVZGY-GFCCVEGCSA-N
XLogP4.66
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate (CID 155687993) is tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate is C[C@@H](Nc1nc(C2CN(C(=O)OC(C)(C)C)C2)nc2c1CNC2)c1cccc(C(F)F)c1F.
What is the InChIKey of tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
The InChIKey is OSUPCVGZVWVZGY-GFCCVEGCSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-12(14-6-5-7-15(18(14)24)19(25)26)28-21-16-8-27-9-17(16)29-20(30-21)13-10-31(11-13)22(32)33-23(2,3)4/h5-7,12-13,19,27H,8-11H2,1-4H3,(H,28,29,30)/t12-/m1/s1.
What are the key properties of tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate has a molecular weight of 463.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-yl]azetidine-1-carboxylate is sourced from PubChem (CID 155687993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).