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

C22H18ClFN8O2 — CID 156863936

IUPAC5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1ccnc1Cn1nc2c(-c3cc(Cl)nc(CO)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C22H18ClFN8O2/c1-30-7-6-26-17(30)10-31-22(34)32-20(29-31)18(13-8-15(11-33)27-16(23)9-13)19(28-21(32)25)12-2-4-14(24)5-3-12/h2-9,33H,10-11H2,1H3,(H2,25,28)
InChIKeyDWWJGYVOCKCATR-UHFFFAOYSA-N
MW480.89 g/mol
LogP2.27
Rot. Bonds5

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

5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (PubChem CID 156863936) has the molecular formula C22H18ClFN8O2 and a molecular weight of 480.89 g/mol. Its IUPAC name is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one.

Molecular Properties

Compound Name5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
PubChem CID156863936
Molecular FormulaC22H18ClFN8O2
Molecular Weight480.89 g/mol
Exact Mass480.12
IUPAC Name5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one
SMILESCn1ccnc1Cn1nc2c(-c3cc(Cl)nc(CO)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O
InChIInChI=1S/C22H18ClFN8O2/c1-30-7-6-26-17(30)10-31-22(34)32-20(29-31)18(13-8-15(11-33)27-16(23)9-13)19(28-21(32)25)12-2-4-14(24)5-3-12/h2-9,33H,10-11H2,1H3,(H2,25,28)
InChIKeyDWWJGYVOCKCATR-UHFFFAOYSA-N
XLogP2.27
TPSA129.15 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.89
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The IUPAC name of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one (CID 156863936) is 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[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]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The canonical SMILES for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is Cn1ccnc1Cn1nc2c(-c3cc(Cl)nc(CO)c3)c(-c3ccc(F)cc3)nc(N)n2c1=O.
What is the InChIKey of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
The InChIKey is DWWJGYVOCKCATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN8O2/c1-30-7-6-26-17(30)10-31-22(34)32-20(29-31)18(13-8-15(11-33)27-16(23)9-13)19(28-21(32)25)12-2-4-14(24)5-3-12/h2-9,33H,10-11H2,1H3,(H2,25,28).
What are the key properties of 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one?
5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one has a molecular weight of 480.89 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-8-[2-chloro-6-(hydroxymethyl)-4-pyridinyl]-7-(4-fluorophenyl)-2-[(1-methylimidazol-2-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-3-one is sourced from PubChem (CID 156863936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).