4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

C21H26FN5O3 — CID 134451490

IUPAC4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
SMILESO=CN1CCC(O)(Cn2cnc(NCCN3Cc4cccc(F)c4C3)cc2=O)CC1
InChIInChI=1S/C21H26FN5O3/c22-18-3-1-2-16-11-26(12-17(16)18)9-6-23-19-10-20(29)27(14-24-19)13-21(30)4-7-25(15-28)8-5-21/h1-3,10,14-15,23,30H,4-9,11-13H2
InChIKeyLIYAYGYMVQGNLO-UHFFFAOYSA-N
MW415.47 g/mol
LogP0.79
Rot. Bonds7

About 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde

4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (PubChem CID 134451490) has the molecular formula C21H26FN5O3 and a molecular weight of 415.47 g/mol. Its IUPAC name is 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.

Molecular Properties

Compound Name4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
PubChem CID134451490
Molecular FormulaC21H26FN5O3
Molecular Weight415.47 g/mol
Exact Mass415.20
IUPAC Name4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
SMILESO=CN1CCC(O)(Cn2cnc(NCCN3Cc4cccc(F)c4C3)cc2=O)CC1
InChIInChI=1S/C21H26FN5O3/c22-18-3-1-2-16-11-26(12-17(16)18)9-6-23-19-10-20(29)27(14-24-19)13-21(30)4-7-25(15-28)8-5-21/h1-3,10,14-15,23,30H,4-9,11-13H2
InChIKeyLIYAYGYMVQGNLO-UHFFFAOYSA-N
XLogP0.79
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[[4-hydroxy-1-[(3S)-3-phenylpent-4-ynoyl]piperidin-4-yl]methyl]-6-[2-[(3S)-3-methylpyrrolidin-1-yl]ethylamino]pyrimidin-4-one
CID 134451338
3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-(propan-2-ylamino)ethylamino]pyrimidin-4-one
CID 139414723
3-[[4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 134451488
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-(2-methoxyethylamino)pyrimidin-4-one
CID 139414734
N-[2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]ethyl]acetamide
CID 139414767
N-[(4S)-4-benzyl-5-[4-hydroxy-4-[[6-oxo-4-(2-pyrrolidin-1-ylethylamino)pyrimidin-1-yl]methyl]piperidin-1-yl]-5-oxopentyl]-4-chloroquinoline-7-carboxamide
CID 166488686
4-[[5-amino-4-[C-[4-(aminomethyl)-3-fluorophenyl]-N-methylcarbonimidoyl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde
CID 134451286
N-benzyl-4-[[4-(2-fluorophenyl)-6-oxopyrimidin-1-yl]methyl]-4-hydroxy-N-methylpiperidine-1-carboxamide
CID 139375551
2-[[1-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-oxopyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 134451221
4-[[4-[3-(dimethylamino)piperidin-1-yl]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde;propylbenzene
CID 142331306
3-[[4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl]methyl]-6-[(2-methylpyrazol-3-yl)methylamino]pyrimidin-4-one
CID 139414816
3-[[1-(3-cyclohexyl-2-fluoropropanoyl)-4-hydroxypiperidin-4-yl]methyl]-6-(2-fluorophenyl)pyrimidin-4-one
CID 134218773

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The IUPAC name of 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde (CID 134451490) is 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde.
What is the SMILES notation for 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The canonical SMILES for 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is O=CN1CCC(O)(Cn2cnc(NCCN3Cc4cccc(F)c4C3)cc2=O)CC1.
What is the InChIKey of 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
The InChIKey is LIYAYGYMVQGNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O3/c22-18-3-1-2-16-11-26(12-17(16)18)9-6-23-19-10-20(29)27(14-24-19)13-21(30)4-7-25(15-28)8-5-21/h1-3,10,14-15,23,30H,4-9,11-13H2.
What are the key properties of 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde?
4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde has a molecular weight of 415.47 g/mol, XLogP of 0.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-(4-fluoro-1,3-dihydroisoindol-2-yl)ethylamino]-6-oxopyrimidin-1-yl]methyl]-4-hydroxypiperidine-1-carbaldehyde is sourced from PubChem (CID 134451490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).