propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate

C21H22ClFN6O3 — CID 86296754

IUPACpropan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CCCC4)ccc3Cl)c(F)n2c1
InChIInChI=1S/C21H22ClFN6O3/c1-12(2)32-21(31)26-14-10-24-19-27-17(18(23)29(19)11-14)15-9-13(5-6-16(15)22)25-20(30)28-7-3-4-8-28/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyAQULCTSBFDHSSX-UHFFFAOYSA-N
MW460.90 g/mol
LogP4.77
Rot. Bonds4

About propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate

propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate (PubChem CID 86296754) has the molecular formula C21H22ClFN6O3 and a molecular weight of 460.90 g/mol. Its IUPAC name is propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate
PubChem CID86296754
Molecular FormulaC21H22ClFN6O3
Molecular Weight460.90 g/mol
Exact Mass460.14
IUPAC Namepropan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate
SMILESCC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CCCC4)ccc3Cl)c(F)n2c1
InChIInChI=1S/C21H22ClFN6O3/c1-12(2)32-21(31)26-14-10-24-19-27-17(18(23)29(19)11-14)15-9-13(5-6-16(15)22)25-20(30)28-7-3-4-8-28/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyAQULCTSBFDHSSX-UHFFFAOYSA-N
XLogP4.77
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.90
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate?
The IUPAC name of propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate (CID 86296754) is propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate is CC(C)OC(=O)Nc1cnc2nc(-c3cc(NC(=O)N4CCCC4)ccc3Cl)c(F)n2c1.
What is the InChIKey of propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate?
The InChIKey is AQULCTSBFDHSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O3/c1-12(2)32-21(31)26-14-10-24-19-27-17(18(23)29(19)11-14)15-9-13(5-6-16(15)22)25-20(30)28-7-3-4-8-28/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate?
propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate has a molecular weight of 460.90 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[2-chloro-5-(pyrrolidine-1-carbonylamino)phenyl]-3-fluoroimidazo[1,2-a]pyrimidin-6-yl]carbamate is sourced from PubChem (CID 86296754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).