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

C20H28F2N6O2 — CID 168954075

IUPAC2-[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
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H28F2N6O2/c1-13-3-7-28(13)19-24-17-15(2-4-20(17,21)22)18(25-19)27-10-14(11-27)30-12-16(29)26-8-5-23-6-9-26/h13-14,23H,2-12H2,1H3/t13-/m0/s1
InChIKeyDCBAVEHLDBOXDP-ZDUSSCGKSA-N
MW422.48 g/mol
LogP0.75
Rot. Bonds5

About 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

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 (PubChem CID 168954075) has the molecular formula C20H28F2N6O2 and a molecular weight of 422.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168954075
Molecular FormulaC20H28F2N6O2
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Name2-[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
SMILESC[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C20H28F2N6O2/c1-13-3-7-28(13)19-24-17-15(2-4-20(17,21)22)18(25-19)27-10-14(11-27)30-12-16(29)26-8-5-23-6-9-26/h13-14,23H,2-12H2,1H3/t13-/m0/s1
InChIKeyDCBAVEHLDBOXDP-ZDUSSCGKSA-N
XLogP0.75
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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-[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
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
tert-butyl 4-[2-[(2S)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954096
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
2-[1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-4-yl]oxy-1-piperazin-1-ylethanone
CID 168954100
tert-butyl 4-[2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxyacetyl]piperazine-1-carboxylate
CID 168954101

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(N2CC(OCC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is DCBAVEHLDBOXDP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H28F2N6O2/c1-13-3-7-28(13)19-24-17-15(2-4-20(17,21)22)18(25-19)27-10-14(11-27)30-12-16(29)26-8-5-23-6-9-26/h13-14,23H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 422.48 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).