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

C21H29F2N7O2 — CID 168954122

IUPAC4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H29F2N7O2/c1-14-3-7-30(14)20-25-18-15(2-4-21(18,22)23)19(26-20)29-11-10-28(17(32)13-29)12-16(31)27-8-5-24-6-9-27/h14,24H,2-13H2,1H3/t14-/m0/s1
InChIKeyJBZPZGDEHMPJCG-AWEZNQCLSA-N
MW449.51 g/mol
LogP0.19
Rot. Bonds4

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

4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (PubChem CID 168954122) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one.

Molecular Properties

Compound Name4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
PubChem CID168954122
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C21H29F2N7O2/c1-14-3-7-30(14)20-25-18-15(2-4-21(18,22)23)19(26-20)29-11-10-28(17(32)13-29)12-16(31)27-8-5-24-6-9-27/h14,24H,2-13H2,1H3/t14-/m0/s1
InChIKeyJBZPZGDEHMPJCG-AWEZNQCLSA-N
XLogP0.19
TPSA84.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[1-(2,2-dimethylpropyl)-3-oxo-2-piperazinyl]-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]acetamide
CID 24791200
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
1-[2-[4-(cyclopentylamino)-6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]piperidin-1-yl]ethanone
CID 110262216
(2S)-2-amino-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]propan-1-one
CID 122632302
N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 122632305
2-Amino-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]propan-1-one
CID 134364165
N-[1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]acetamide
CID 134364180
1-[4-[2-[4-Amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-2-(methylamino)propan-1-one
CID 137381034
2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-methylamino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157029592
2-[(2-chloro-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157029755
2-[(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)amino]-N-[1-(trifluoromethyl)cyclopropyl]acetamide
CID 157029878
tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 168954037

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The IUPAC name of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (CID 168954122) is 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one.
What is the SMILES notation for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The canonical SMILES for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
The InChIKey is JBZPZGDEHMPJCG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H29F2N7O2/c1-14-3-7-30(14)20-25-18-15(2-4-21(18,22)23)19(26-20)29-11-10-28(17(32)13-29)12-16(31)27-8-5-24-6-9-27/h14,24H,2-13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one?
4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one has a molecular weight of 449.51 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one is sourced from PubChem (CID 168954122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).