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

C21H30F2N6O2 — CID 168954055

IUPAC2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O2/c1-15-3-5-29(15)20-24-18-16(2-4-21(18,22)23)19(25-20)28-8-6-26(7-9-28)14-17(30)27-10-12-31-13-11-27/h15H,2-14H2,1H3/t15-/m0/s1
InChIKeyAZUDNFNLFXZZCP-HNNXBMFYSA-N
MW436.51 g/mol
LogP1.09
Rot. Bonds4

About 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

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 (PubChem CID 168954055) has the molecular formula C21H30F2N6O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
PubChem CID168954055
Molecular FormulaC21H30F2N6O2
Molecular Weight436.51 g/mol
Exact Mass436.24
IUPAC Name2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O2/c1-15-3-5-29(15)20-24-18-16(2-4-21(18,22)23)19(25-20)28-8-6-26(7-9-28)14-17(30)27-10-12-31-13-11-27/h15H,2-14H2,1H3/t15-/m0/s1
InChIKeyAZUDNFNLFXZZCP-HNNXBMFYSA-N
XLogP1.09
TPSA65.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

1-[(1S,5R)-3-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]propan-2-one
CID 164958210
2-[3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1,2,4-oxadiazol-5-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 175789277
4-chloro-7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidine
CID 165396021
6-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]spiro[3.3]heptane-2-carboxylic acid
CID 176733129
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
2-[3-[8,8-difluoro-2-[(2R)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 154663255
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
CID 168954060
7,7-difluoro-4-(1H-imidazol-5-yl)-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidine
CID 175295297
2-[4-[4-(dimethylamino)pyrimidin-2-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 154829653
methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 165063831
2-[4-[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 133367770
2-[3-[2-(azetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 167207263

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is AZUDNFNLFXZZCP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H30F2N6O2/c1-15-3-5-29(15)20-24-18-16(2-4-21(18,22)23)19(25-20)28-8-6-26(7-9-28)14-17(30)27-10-12-31-13-11-27/h15H,2-14H2,1H3/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.51 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).