5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

C22H21ClN6O3 — CID 156863959

IUPAC5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)nc(CO)c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C22H21ClN6O3/c23-17-10-14(9-15(12-30)25-17)18-19(13-5-2-1-3-6-13)26-21(24)29-20(18)27-28(22(29)31)11-16-7-4-8-32-16/h1-3,5-6,9-10,16,30H,4,7-8,11-12H2,(H2,24,26)/t16-/m1/s1
InChIKeyLKBFFESUIZLUKK-MRXNPFEDSA-N
MW452.90 g/mol
LogP2.53
Rot. Bonds5

About 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one

5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863959) has the molecular formula C22H21ClN6O3 and a molecular weight of 452.90 g/mol. Its IUPAC name is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863959
Molecular FormulaC22H21ClN6O3
Molecular Weight452.90 g/mol
Exact Mass452.14
IUPAC Name5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESNc1nc(-c2ccccc2)c(-c2cc(Cl)nc(CO)c2)c2nn(C[C@H]3CCCO3)c(=O)n12
InChIInChI=1S/C22H21ClN6O3/c23-17-10-14(9-15(12-30)25-17)18-19(13-5-2-1-3-6-13)26-21(24)29-20(18)27-28(22(29)31)11-16-7-4-8-32-16/h1-3,5-6,9-10,16,30H,4,7-8,11-12H2,(H2,24,26)/t16-/m1/s1
InChIKeyLKBFFESUIZLUKK-MRXNPFEDSA-N
XLogP2.53
TPSA120.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.90
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863959) is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.
What is the SMILES notation for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Nc1nc(-c2ccccc2)c(-c2cc(Cl)nc(CO)c2)c2nn(C[C@H]3CCCO3)c(=O)n12.
What is the InChIKey of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is LKBFFESUIZLUKK-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H21ClN6O3/c23-17-10-14(9-15(12-30)25-17)18-19(13-5-2-1-3-6-13)26-21(24)29-20(18)27-28(22(29)31)11-16-7-4-8-32-16/h1-3,5-6,9-10,16,30H,4,7-8,11-12H2,(H2,24,26)/t16-/m1/s1.
What are the key properties of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 452.90 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-2-[[(2R)-oxolan-2-yl]methyl]-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).