(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine

C20H24F2N4O2S — CID 165395788

IUPAC(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine
SMILESC[C@H]1CCN1c1nc(-c2ccc([C@@H](N)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H24F2N4O2S/c1-12-8-10-26(12)19-24-17(15-7-9-20(21,22)18(15)25-19)14-5-3-13(4-6-14)16(23)11-29(2,27)28/h3-6,12,16H,7-11,23H2,1-2H3/t12-,16-/m0/s1
InChIKeyDLDLPZBNGMLCAX-LRDDRELGSA-N
MW422.50 g/mol
LogP2.82
Rot. Bonds5

About (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine

(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine (PubChem CID 165395788) has the molecular formula C20H24F2N4O2S and a molecular weight of 422.50 g/mol. Its IUPAC name is (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine.

Molecular Properties

Compound Name(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine
PubChem CID165395788
Molecular FormulaC20H24F2N4O2S
Molecular Weight422.50 g/mol
Exact Mass422.16
IUPAC Name(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine
SMILESC[C@H]1CCN1c1nc(-c2ccc([C@@H](N)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H24F2N4O2S/c1-12-8-10-26(12)19-24-17(15-7-9-20(21,22)18(15)25-19)14-5-3-13(4-6-14)16(23)11-29(2,27)28/h3-6,12,16H,7-11,23H2,1-2H3/t12-,16-/m0/s1
InChIKeyDLDLPZBNGMLCAX-LRDDRELGSA-N
XLogP2.82
TPSA89.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine?
The IUPAC name of (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine (CID 165395788) is (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine.
What is the SMILES notation for (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine?
The canonical SMILES for (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine is C[C@H]1CCN1c1nc(-c2ccc([C@@H](N)CS(C)(=O)=O)cc2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine?
The InChIKey is DLDLPZBNGMLCAX-LRDDRELGSA-N. The full InChI is InChI=1S/C20H24F2N4O2S/c1-12-8-10-26(12)19-24-17(15-7-9-20(21,22)18(15)25-19)14-5-3-13(4-6-14)16(23)11-29(2,27)28/h3-6,12,16H,7-11,23H2,1-2H3/t12-,16-/m0/s1.
What are the key properties of (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine?
(1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine has a molecular weight of 422.50 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]-2-methylsulfonylethanamine is sourced from PubChem (CID 165395788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).