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

C22H32F2N6O2 — CID 168954100

IUPAC2-[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
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H32F2N6O2/c1-15-3-11-30(15)21-26-19-17(2-6-22(19,23)24)20(27-21)29-9-4-16(5-10-29)32-14-18(31)28-12-7-25-8-13-28/h15-16,25H,2-14H2,1H3/t15-/m0/s1
InChIKeyFXMLPAFXTYUWSP-HNNXBMFYSA-N
MW450.53 g/mol
LogP1.53
Rot. Bonds5

About 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

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 (PubChem CID 168954100) has the molecular formula C22H32F2N6O2 and a molecular weight of 450.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID168954100
Molecular FormulaC22H32F2N6O2
Molecular Weight450.53 g/mol
Exact Mass450.26
IUPAC Name2-[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
SMILESC[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C22H32F2N6O2/c1-15-3-11-30(15)21-26-19-17(2-6-22(19,23)24)20(27-21)29-9-4-16(5-10-29)32-14-18(31)28-12-7-25-8-13-28/h15-16,25H,2-14H2,1H3/t15-/m0/s1
InChIKeyFXMLPAFXTYUWSP-HNNXBMFYSA-N
XLogP1.53
TPSA73.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 51.53
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]piperidin-4-yl]oxy-1-piperazin-1-ylethanone with MolForge

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Related Compounds

1-[4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)piperidino]-2-methoxy-1-ethanone
CID 71836281
(6S)-4-[(2S)-4-[2-cyclopentyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-(methylamino)-4-oxobutyl]-6-methylmorpholin-3-one
CID 70870513
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
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
2-[4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperidin-1-yl]-1-piperazin-1-ylethanone
CID 168954078
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-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954108
2-[(2S,3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-2-methylazetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954113

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]piperidin-4-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]piperidin-4-yl]oxy-1-piperazin-1-ylethanone (CID 168954100) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(N2CCC(OCC(=O)N3CCNCC3)CC2)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]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
The InChIKey is FXMLPAFXTYUWSP-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32F2N6O2/c1-15-3-11-30(15)21-26-19-17(2-6-22(19,23)24)20(27-21)29-9-4-16(5-10-29)32-14-18(31)28-12-7-25-8-13-28/h15-16,25H,2-14H2,1H3/t15-/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]piperidin-4-yl]oxy-1-piperazin-1-ylethanone?
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 has a molecular weight of 450.53 g/mol, XLogP of 1.53, 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]piperidin-4-yl]oxy-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).