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

C23H27F2N5O2 — CID 168954060

IUPAC2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2ccc(OCC(=O)N3CCNCC3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C23H27F2N5O2/c1-15-7-11-30(15)22-27-20(18-6-8-23(24,25)21(18)28-22)16-2-4-17(5-3-16)32-14-19(31)29-12-9-26-10-13-29/h2-5,15,26H,6-14H2,1H3/t15-/m0/s1
InChIKeyHPHRYJNPUXVRCZ-HNNXBMFYSA-N
MW443.50 g/mol
LogP2.59
Rot. Bonds5

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

2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone (PubChem CID 168954060) has the molecular formula C23H27F2N5O2 and a molecular weight of 443.50 g/mol. Its IUPAC name is 2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
PubChem CID168954060
Molecular FormulaC23H27F2N5O2
Molecular Weight443.50 g/mol
Exact Mass443.21
IUPAC Name2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(-c2ccc(OCC(=O)N3CCNCC3)cc2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C23H27F2N5O2/c1-15-7-11-30(15)22-27-20(18-6-8-23(24,25)21(18)28-22)16-2-4-17(5-3-16)32-14-19(31)29-12-9-26-10-13-29/h2-5,15,26H,6-14H2,1H3/t15-/m0/s1
InChIKeyHPHRYJNPUXVRCZ-HNNXBMFYSA-N
XLogP2.59
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]benzamide
CID 165396617
4-(2-oxo-2-piperazin-1-ylethoxy)benzoic acid
CID 82147640
3-[4-[7,7-difluoro-2-[(2S)-2-methylpyrrolidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenyl]oxetan-3-amine
CID 165396646
8,8-difluoro-2-(2-methylazetidin-1-yl)-4-(1-piperidin-4-ylpyrazol-4-yl)-6,7-dihydro-5H-quinazoline
CID 175480726
2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
1-(5-methyl-1,4-diazepan-1-yl)-2-(4-methylphenoxy)ethanone
CID 82246426
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
1-(2,6-dimethylpiperidin-1-yl)-2-[4-(piperazine-1-carbonyl)phenoxy]ethanone;hydrochloride
CID 119400512
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
2-[3-[6-methyl-2-[(2S)-2-methylazetidin-1-yl]pyrimidin-4-yl]pyrrol-1-yl]-1-piperazin-1-ylethanone
CID 158987055
(2S,3R)-1-[4-[4-(3-amino-1,1-dioxothietan-3-yl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165395993
(2S,3R)-1-[4-[4-(2-amino-1,1-difluoroethyl)phenyl]-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-2-yl]-2-methylazetidin-3-ol
CID 165396802

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]phenoxy]-1-piperazin-1-ylethanone?
The IUPAC name of 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) is 2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-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]phenoxy]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(-c2ccc(OCC(=O)N3CCNCC3)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]phenoxy]-1-piperazin-1-ylethanone?
The InChIKey is HPHRYJNPUXVRCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27F2N5O2/c1-15-7-11-30(15)22-27-20(18-6-8-23(24,25)21(18)28-22)16-2-4-17(5-3-16)32-14-19(31)29-12-9-26-10-13-29/h2-5,15,26H,6-14H2,1H3/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]phenoxy]-1-piperazin-1-ylethanone?
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]phenoxy]-1-piperazin-1-ylethanone has a molecular weight of 443.50 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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]phenoxy]-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).