{4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone

C23H21ClN6O2 — CID 135473414

IUPAC5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC1CN(CCC1C2=NC3=C(C(=O)N2)N=NN3CC4=CC=CC=C4Cl)C(=O)C5=CC=CC=C5
InChIInChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31)
InChIKeyLDCRKTYWCSXTSB-UHFFFAOYSA-N
MW448.90 g/mol
LogP3.00
Rot. Bonds4

About {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone

{4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone (PubChem CID 135473414) has the molecular formula C23H21ClN6O2 and a molecular weight of 448.90 g/mol. Its IUPAC name is 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name{4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone
PubChem CID135473414
Molecular FormulaC23H21ClN6O2
Molecular Weight448.90 g/mol
Exact Mass448.14
IUPAC Name5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESC1CN(CCC1C2=NC3=C(C(=O)N2)N=NN3CC4=CC=CC=C4Cl)C(=O)C5=CC=CC=C5
InChIInChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31)
InChIKeyLDCRKTYWCSXTSB-UHFFFAOYSA-N
XLogP3.00
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity734

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone?
The IUPAC name of {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone (CID 135473414) is 5-(1-benzoylpiperidin-4-yl)-3-[(2-chlorophenyl)methyl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone?
The canonical SMILES for {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone is C1CN(CCC1C2=NC3=C(C(=O)N2)N=NN3CC4=CC=CC=C4Cl)C(=O)C5=CC=CC=C5.
What is the InChIKey of {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone?
The InChIKey is LDCRKTYWCSXTSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN6O2/c24-18-9-5-4-8-17(18)14-30-21-19(27-28-30)22(31)26-20(25-21)15-10-12-29(13-11-15)23(32)16-6-2-1-3-7-16/h1-9,15H,10-14H2,(H,25,26,31).
What are the key properties of {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone?
{4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone has a molecular weight of 448.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for {4-[3-(2-Chloro-benzyl)-7-hydroxy-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl]-piperidin-1-yl}-phenyl-methanone is sourced from PubChem (CID 135473414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).