2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone

C21H30F2N6O2 — CID 168954098

IUPAC2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O2/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(12-28)31-13-17(30)27-10-6-24-7-11-27/h14-15,24H,2-13H2,1H3/t14-,15-/m0/s1
InChIKeyVWBGULQZWAJGLE-GJZGRUSLSA-N
MW436.51 g/mol
LogP1.14
Rot. Bonds5

About 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone

2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone (PubChem CID 168954098) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
PubChem CID168954098
Molecular FormulaC21H30F2N6O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O2/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(12-28)31-13-17(30)27-10-6-24-7-11-27/h14-15,24H,2-13H2,1H3/t14-,15-/m0/s1
InChIKeyVWBGULQZWAJGLE-GJZGRUSLSA-N
XLogP1.14
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone with MolForge

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Related Compounds

2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxyacetic acid
CID 172448899
US20250145619, Example 37
CID 176090210
1-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)pyrrolidin-1-yl]-2-ethoxyethanone
CID 71836253
1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidino]-2-methoxy-1-ethanone
CID 71836281
N-[1-(6,7-Dihydro-5H-cyclopenta[D]pyrimidin-4-YL)tetrahydro-1H-pyrrol-3-YL]-2-ethoxyacetamide
CID 71836310
N-[(3S)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-3-yl]-2-ethoxyacetamide
CID 96080650
tert-butyl 4-[2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954035
2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]-1-piperazin-1-ylethanone
CID 168954052
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 168954055
2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954056
2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954075
1-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione
CID 168954076

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The IUPAC name of 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone (CID 168954098) is 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CC[C@H](OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is VWBGULQZWAJGLE-GJZGRUSLSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(12-28)31-13-17(30)27-10-6-24-7-11-27/h14-15,24H,2-13H2,1H3/t14-,15-/m0/s1.
What are the key properties of 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone?
2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone has a molecular weight of 436.51 g/mol, XLogP of 1.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).