3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

C24H24N6O2 — CID 146310061

IUPAC3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(Nc2nccc(-n3c(CO)cnc3-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C24H24N6O2/c31-15-21-13-26-23(19-8-7-17-4-1-2-5-18(17)12-19)30(21)22-9-10-25-24(28-22)27-20-6-3-11-29(14-20)16-32/h1-2,4-5,7-10,12-13,16,20,31H,3,6,11,14-15H2,(H,25,27,28)
InChIKeyMFBWLBAVQYRTFH-UHFFFAOYSA-N
MW428.50 g/mol
LogP3.01
Rot. Bonds6

About 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde

3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (PubChem CID 146310061) has the molecular formula C24H24N6O2 and a molecular weight of 428.50 g/mol. Its IUPAC name is 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.

Molecular Properties

Compound Name3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
PubChem CID146310061
Molecular FormulaC24H24N6O2
Molecular Weight428.50 g/mol
Exact Mass428.20
IUPAC Name3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
SMILESO=CN1CCCC(Nc2nccc(-n3c(CO)cnc3-c3ccc4ccccc4c3)n2)C1
InChIInChI=1S/C24H24N6O2/c31-15-21-13-26-23(19-8-7-17-4-1-2-5-18(17)12-19)30(21)22-9-10-25-24(28-22)27-20-6-3-11-29(14-20)16-32/h1-2,4-5,7-10,12-13,16,20,31H,3,6,11,14-15H2,(H,25,27,28)
InChIKeyMFBWLBAVQYRTFH-UHFFFAOYSA-N
XLogP3.01
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 53.01
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

2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-ylimidazol-4-yl]acetic acid
CID 146310030
cyclopropyl-[(3S)-3-[[4-[5-(methylsulfinylmethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 149393469
tert-butyl 3-[[4-[5-(cyanomethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 135389048
[(3S)-3-[[4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidin-1-yl]-cyclopropylmethanone
CID 150954033
2-[2-naphthalen-2-yl-3-[2-(oxan-4-ylamino)pyrimidin-4-yl]imidazol-4-yl]acetonitrile
CID 135389001
cyclopropyl-[(3R)-3-[[4-(6-hydroxy-2-naphthalen-2-ylbenzimidazol-1-yl)pyrimidin-2-yl]amino]piperidin-1-yl]methanone
CID 71584212
3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-naphthalen-2-yl-4,6-dihydropyrrolo[3,4-d]imidazole-5-carboxamide
CID 170160371
(3S)-3-[[4-[5-(cyanomethyl)-2-(3,4-dichlorophenyl)imidazol-1-yl]pyrimidin-2-yl]amino]-N-cyclopropylpiperidine-1-carboxamide
CID 146310031
2-[2-naphthalen-2-yl-3-[2-(piperidin-3-ylamino)pyrimidin-4-yl]imidazol-4-yl]propanenitrile
CID 153397142
(3S)-3-[(4-naphthalen-2-ylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 68726312
N-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-4-naphthalen-2-ylpyrimidin-2-amine
CID 68727791
(2S)-2-[3-[2-[[1-(cyclopropanecarbonyl)piperidin-3-yl]amino]pyrimidin-4-yl]-2-(3,4-dichlorophenyl)imidazol-4-yl]-2-fluoroacetamide
CID 146310169

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The IUPAC name of 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde (CID 146310061) is 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde.
What is the SMILES notation for 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The canonical SMILES for 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is O=CN1CCCC(Nc2nccc(-n3c(CO)cnc3-c3ccc4ccccc4c3)n2)C1.
What is the InChIKey of 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
The InChIKey is MFBWLBAVQYRTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2/c31-15-21-13-26-23(19-8-7-17-4-1-2-5-18(17)12-19)30(21)22-9-10-25-24(28-22)27-20-6-3-11-29(14-20)16-32/h1-2,4-5,7-10,12-13,16,20,31H,3,6,11,14-15H2,(H,25,27,28).
What are the key properties of 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde?
3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde has a molecular weight of 428.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(hydroxymethyl)-2-naphthalen-2-ylimidazol-1-yl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde is sourced from PubChem (CID 146310061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).