6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

C17H28FN5O2 — CID 167160547

IUPAC6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NCCN3CCC(F)C3)cc2=O)CC1
InChIInChI=1S/C17H28FN5O2/c1-21-7-3-17(25,4-8-21)12-23-13-20-15(10-16(23)24)19-5-9-22-6-2-14(18)11-22/h10,13-14,19,25H,2-9,11-12H2,1H3
InChIKeyPHXLBWCXXUDYMA-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.16
Rot. Bonds6

About 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one

6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (PubChem CID 167160547) has the molecular formula C17H28FN5O2 and a molecular weight of 353.44 g/mol. Its IUPAC name is 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
PubChem CID167160547
Molecular FormulaC17H28FN5O2
Molecular Weight353.44 g/mol
Exact Mass353.22
IUPAC Name6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
SMILESCN1CCC(O)(Cn2cnc(NCCN3CCC(F)C3)cc2=O)CC1
InChIInChI=1S/C17H28FN5O2/c1-21-7-3-17(25,4-8-21)12-23-13-20-15(10-16(23)24)19-5-9-22-6-2-14(18)11-22/h10,13-14,19,25H,2-9,11-12H2,1H3
InChIKeyPHXLBWCXXUDYMA-UHFFFAOYSA-N
XLogP0.16
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one with MolForge

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Related Compounds

US10766903, Example 132
CID 134451368
3-[(4-Hydroxy-1-methylpiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
CID 134451267
4-[[4-[3-(Dimethylamino)pyrrolidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
CID 134451296
6-[(2-Aminocyclohexyl)amino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 134451369
3-[(4-Hydroxypiperidin-4-yl)methyl]-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-one
CID 139414970
N-[[1-[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]pyrrolidin-2-yl]methyl]formamide
CID 167160584
6-(Cyclopentylamino)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 167160586
N-[2-[[1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6-oxopyrimidin-4-yl]amino]ethyl]formamide
CID 167160612
Tert-butyl 4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidine-1-carboxylate
CID 169581037
4-[[4-(2,8-Diazaspiro[4.5]decan-8-yl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
CID 142331247
4-Hydroxy-4-[[4-[(1-methylpyrrolidin-2-yl)methylamino]-6-oxopyrimidin-1-yl]methyl]piperidine-1-carbaldehyde
CID 142331303
6-(2-Aminoethylamino)-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one
CID 142331310

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The IUPAC name of 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one (CID 167160547) is 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one.
What is the SMILES notation for 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The canonical SMILES for 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is CN1CCC(O)(Cn2cnc(NCCN3CCC(F)C3)cc2=O)CC1.
What is the InChIKey of 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
The InChIKey is PHXLBWCXXUDYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN5O2/c1-21-7-3-17(25,4-8-21)12-23-13-20-15(10-16(23)24)19-5-9-22-6-2-14(18)11-22/h10,13-14,19,25H,2-9,11-12H2,1H3.
What are the key properties of 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one?
6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one has a molecular weight of 353.44 g/mol, XLogP of 0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3-fluoropyrrolidin-1-yl)ethylamino]-3-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 167160547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).