N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide

C21H25FN4O2S — CID 165396129

IUPACN-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESC[C@H]1CCN1c1nc2c(c(-c3ccc4c(c3)CC(F)C4NS(C)(=O)=O)n1)CCC2
InChIInChI=1S/C21H25FN4O2S/c1-12-8-9-26(12)21-23-18-5-3-4-16(18)19(24-21)13-6-7-15-14(10-13)11-17(22)20(15)25-29(2,27)28/h6-7,10,12,17,20,25H,3-5,8-9,11H2,1-2H3/t12-,17?,20?/m0/s1
InChIKeySILNBHJGTQSDSO-FXWLBKQDSA-N
MW416.52 g/mol
LogP2.72
Rot. Bonds4

About N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide

N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide (PubChem CID 165396129) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
PubChem CID165396129
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC NameN-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide
SMILESC[C@H]1CCN1c1nc2c(c(-c3ccc4c(c3)CC(F)C4NS(C)(=O)=O)n1)CCC2
InChIInChI=1S/C21H25FN4O2S/c1-12-8-9-26(12)21-23-18-5-3-4-16(18)19(24-21)13-6-7-15-14(10-13)11-17(22)20(15)25-29(2,27)28/h6-7,10,12,17,20,25H,3-5,8-9,11H2,1-2H3/t12-,17?,20?/m0/s1
InChIKeySILNBHJGTQSDSO-FXWLBKQDSA-N
XLogP2.72
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The IUPAC name of N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide (CID 165396129) is N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide.
What is the SMILES notation for N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The canonical SMILES for N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide is C[C@H]1CCN1c1nc2c(c(-c3ccc4c(c3)CC(F)C4NS(C)(=O)=O)n1)CCC2.
What is the InChIKey of N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
The InChIKey is SILNBHJGTQSDSO-FXWLBKQDSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c1-12-8-9-26(12)21-23-18-5-3-4-16(18)19(24-21)13-6-7-15-14(10-13)11-17(22)20(15)25-29(2,27)28/h6-7,10,12,17,20,25H,3-5,8-9,11H2,1-2H3/t12-,17?,20?/m0/s1.
What are the key properties of N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide?
N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-5-[2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]-2,3-dihydro-1H-inden-1-yl]methanesulfonamide is sourced from PubChem (CID 165396129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).