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

C21H29F2N7O2 — CID 168954128

IUPAC4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESCC1CCN1c1nc(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
InChIKeyJBZPZGDEHMPJCG-UHFFFAOYSA-N
MW449.51 g/mol
LogP0.19
Rot. Bonds4

About 4-[7,7-difluoro-2-(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-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (PubChem CID 168954128) has the molecular formula C21H29F2N7O2 and a molecular weight of 449.51 g/mol. Its IUPAC name is 4-[7,7-difluoro-2-(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-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
PubChem CID168954128
Molecular FormulaC21H29F2N7O2
Molecular Weight449.51 g/mol
Exact Mass449.24
IUPAC Name4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
SMILESCC1CCN1c1nc(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
InChIKeyJBZPZGDEHMPJCG-UHFFFAOYSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-difluoro-2-(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-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one (CID 168954128) is 4-[7,7-difluoro-2-(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-(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-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one is CC1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)C(=O)C2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 4-[7,7-difluoro-2-(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-UHFFFAOYSA-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.
What are the key properties of 4-[7,7-difluoro-2-(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-(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-(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 168954128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).