3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal

C18H23F2N5O2 — CID 168954123

IUPAC3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal
SMILESCC1CCN1c1nc(N2CCN(C(=O)CC=O)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H23F2N5O2/c1-12-3-6-25(12)17-21-15-13(2-5-18(15,19)20)16(22-17)24-9-7-23(8-10-24)14(27)4-11-26/h11-12H,2-10H2,1H3
InChIKeyNGAJINRATWSMFZ-UHFFFAOYSA-N
MW379.41 g/mol
LogP1.35
Rot. Bonds4

About 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal

3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal (PubChem CID 168954123) has the molecular formula C18H23F2N5O2 and a molecular weight of 379.41 g/mol. Its IUPAC name is 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal.

Molecular Properties

Compound Name3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal
PubChem CID168954123
Molecular FormulaC18H23F2N5O2
Molecular Weight379.41 g/mol
Exact Mass379.18
IUPAC Name3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal
SMILESCC1CCN1c1nc(N2CCN(C(=O)CC=O)CC2)c2c(n1)C(F)(F)CC2
InChIInChI=1S/C18H23F2N5O2/c1-12-3-6-25(12)17-21-15-13(2-5-18(15,19)20)16(22-17)24-9-7-23(8-10-24)14(27)4-11-26/h11-12H,2-10H2,1H3
InChIKeyNGAJINRATWSMFZ-UHFFFAOYSA-N
XLogP1.35
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 168954037
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
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-[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
tert-butyl 4-[2-[(3R)-1-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetyl]piperazine-1-carboxylate
CID 168954110
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
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
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
2-[4-[7,7-Difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
CID 169735749
4-[2-[(1R,5S)-3-[7,7-difluoro-2-[(2S)-2-methylazetidin-1-yl]-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetyl]piperazine-1-carboxylic acid
CID 169736640
1-[4-[7,7-Difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-piperazin-1-ylpropane-1,3-dione
CID 169736906

Frequently Asked Questions

What is the IUPAC name of 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal?
The IUPAC name of 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal (CID 168954123) is 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal.
What is the SMILES notation for 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal?
The canonical SMILES for 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal is CC1CCN1c1nc(N2CCN(C(=O)CC=O)CC2)c2c(n1)C(F)(F)CC2.
What is the InChIKey of 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal?
The InChIKey is NGAJINRATWSMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O2/c1-12-3-6-25(12)17-21-15-13(2-5-18(15,19)20)16(22-17)24-9-7-23(8-10-24)14(27)4-11-26/h11-12H,2-10H2,1H3.
What are the key properties of 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal?
3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal has a molecular weight of 379.41 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7,7-difluoro-2-(2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-oxopropanal is sourced from PubChem (CID 168954123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).