2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

C22H28N6O — CID 135966367

IUPAC2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESNCC1CCCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C22H28N6O/c23-14-18-3-1-10-27(16-18)15-17-4-6-19(7-5-17)22-25-20(13-21(29)26-22)8-12-28-11-2-9-24-28/h2,4-7,9,11,13,18H,1,3,8,10,12,14-16,23H2,(H,25,26,29)
InChIKeyKRHDJXJCFQHKQC-UHFFFAOYSA-N
MW392.51 g/mol
LogP2.05
Rot. Bonds7

About 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one

2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (PubChem CID 135966367) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
PubChem CID135966367
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one
SMILESNCC1CCCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)C1
InChIInChI=1S/C22H28N6O/c23-14-18-3-1-10-27(16-18)15-17-4-6-19(7-5-17)22-25-20(13-21(29)26-22)8-12-28-11-2-9-24-28/h2,4-7,9,11,13,18H,1,3,8,10,12,14-16,23H2,(H,25,26,29)
InChIKeyKRHDJXJCFQHKQC-UHFFFAOYSA-N
XLogP2.05
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one with MolForge

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Related Compounds

N-[(4-fluorophenyl)methyl]-3-hydroxy-9-[methyl-(2-pyrazol-1-ylacetyl)amino]-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-2-carboxamide
CID 54709830
N-[[4-(aminomethyl)phenyl]methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 90280145
N-[1-(4-isobutylbenzyl)-3-piperidinyl]-2-(3-methyl-1H-pyrazol-1-yl)acetamide
CID 24818965
4-[(4-Methylphenyl)methyl]-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 145964407
4-Benzyl-5-piperazin-1-ylpyrazolo[1,5-a]pyrimidin-7-one
CID 145964231
5-[(3R)-3-aminopiperidin-1-yl]-4-[(4-methylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-one
CID 145977953
N-[1-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methyl]piperidin-4-yl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 168284043
4-phenyl-2-pyrazol-1-yl-1H-pyrimidin-6-one
CID 162667916
2-[1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]pyrazol-4-yl]-4-methyl-1H-pyrimidin-6-one
CID 137129920
US10617680, Example 42
CID 135355412
US10617680, Example 89
CID 135355495
US10098883, Example 86
CID 137528625

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one (CID 135966367) is 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is NCC1CCCN(Cc2ccc(-c3nc(CCn4cccn4)cc(=O)[nH]3)cc2)C1.
What is the InChIKey of 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is KRHDJXJCFQHKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c23-14-18-3-1-10-27(16-18)15-17-4-6-19(7-5-17)22-25-20(13-21(29)26-22)8-12-28-11-2-9-24-28/h2,4-7,9,11,13,18H,1,3,8,10,12,14-16,23H2,(H,25,26,29).
What are the key properties of 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one?
2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 392.51 g/mol, XLogP of 2.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(aminomethyl)piperidin-1-yl]methyl]phenyl]-4-(2-pyrazol-1-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135966367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).