2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C19H25FN6O — CID 126938047

IUPAC2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCC2
InChIInChI=1S/C19H25FN6O/c20-15-11-21-19(22-12-15)23-13-16-5-1-2-7-25(16)8-9-26-18(27)10-14-4-3-6-17(14)24-26/h10-12,16H,1-9,13H2,(H,21,22,23)
InChIKeyDICVXMDXGMUTAE-UHFFFAOYSA-N
MW372.45 g/mol
LogP1.63
Rot. Bonds6

About 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126938047) has the molecular formula C19H25FN6O and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126938047
Molecular FormulaC19H25FN6O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCC2
InChIInChI=1S/C19H25FN6O/c20-15-11-21-19(22-12-15)23-13-16-5-1-2-7-25(16)8-9-26-18(27)10-14-4-3-6-17(14)24-26/h10-12,16H,1-9,13H2,(H,21,22,23)
InChIKeyDICVXMDXGMUTAE-UHFFFAOYSA-N
XLogP1.63
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-oxo-5-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]pentyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250126
US20240351997, Example 5
CID 167442829
(2R)-2-[[[2-(5,6,7,7a-tetrahydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidine-1-carboxamide
CID 68102151
1-[(2S)-2-[[[2-(7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]butan-1-one
CID 122518790
1-[(2R)-2-[[[2-(5-chloro-7,7a-dihydro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]methyl]piperidin-1-yl]ethanone
CID 124128082
2-[6-oxo-5-(trifluoromethyl)-1H-pyridazin-3-yl]-N-[2-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]acetamide
CID 167442815
3-[[[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]amino]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168249956
Ethane;1-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250016
1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-1-one;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250052
1-[4-[5-(Trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 168250065
3-[3-oxo-3-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]propyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250100
3-[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 168250132

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126938047) is 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCC2.
What is the InChIKey of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is DICVXMDXGMUTAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O/c20-15-11-21-19(22-12-15)23-13-16-5-1-2-7-25(16)8-9-26-18(27)10-14-4-3-6-17(14)24-26/h10-12,16H,1-9,13H2,(H,21,22,23).
What are the key properties of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 372.45 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126938047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).