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

C21H30F2N6O — CID 168954052

IUPAC2-[(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
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(13-28)12-17(30)27-10-6-24-7-11-27/h14-15,24H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyQQVJXZKHXOGDQP-LSDHHAIUSA-N
MW420.51 g/mol
LogP1.76
Rot. Bonds4

About 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

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 (PubChem CID 168954052) has the molecular formula C21H30F2N6O and a molecular weight of 420.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID168954052
Molecular FormulaC21H30F2N6O
Molecular Weight420.51 g/mol
Exact Mass420.24
IUPAC Name2-[(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
SMILESC[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H30F2N6O/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(13-28)12-17(30)27-10-6-24-7-11-27/h14-15,24H,2-13H2,1H3/t14-,15+/m0/s1
InChIKeyQQVJXZKHXOGDQP-LSDHHAIUSA-N
XLogP1.76
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
CID 24818958
2-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-2,7-diazaspiro[4.5]decan-6-one
CID 72870314
2-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-2,7-diazaspiro[4.5]decan-6-one
CID 72904999
US20250145619, Example 38
CID 169762808
US20250145619, Example 37
CID 176090210
US20250145619, Example 28
CID 176733132
1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 53192884
1-[3-[(2-cyclopropyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]propyl]pyrrolidin-2-one
CID 53192890
2-cyclopentyl-1-[3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)-1-pyrrolidinyl]-1-ethanone
CID 71836250
1-(2-cyclopropyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-N-ethylazetidine-3-carboxamide
CID 75482803
(1S*,5R*)-6-methyl-3-[4-(methylamino)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133130743
1-[4-[[(Z)-1,3-diamino-4,4,4-trifluorobut-2-enylidene]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 144990599

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCN1c1nc(N2CC[C@H](CC(=O)N3CCNCC3)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 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?
The InChIKey is QQVJXZKHXOGDQP-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H30F2N6O/c1-14-3-9-29(14)20-25-18-16(2-5-21(18,22)23)19(26-20)28-8-4-15(13-28)12-17(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-[(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?
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 has a molecular weight of 420.51 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168954052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).