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

C₂₃H₁₈ClN₇O — CID 156821431

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

5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (PubChem CID 156821431) has the molecular formula C₂₃H₁₈ClN₇O and a molecular weight of 443.90 g/mol. Its IUPAC name is 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
• PubChem CID: 156821431
• Molecular Formula: C₂₃H₁₈ClN₇O
• Molecular Weight: 443.90 g/mol
• Exact Mass: 443.13
• IUPAC Name: 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one
• SMILES: Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(Cc4ncccc4Cl)nc23)ccc1=O
• InChI: InChI=1S/C23H18ClN7O/c1-30-13-15(9-10-19(30)32)20-21(14-6-3-2-4-7-14)28-23(25)31-22(20)27-18(29-31)12-17-16(24)8-5-11-26-17/h2-11,13H,12H2,1H3,(H2,25,28)
• InChIKey: RTLZMSFFHPMTJM-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 103.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.90
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The IUPAC name of 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one (CID 156821431) is 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The canonical SMILES for 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is Cn1cc(-c2c(-c3ccccc3)nc(N)n3nc(Cc4ncccc4Cl)nc23)ccc1=O.

What is the InChIKey of 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

The InChIKey is RTLZMSFFHPMTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN7O/c1-30-13-15(9-10-19(30)32)20-21(14-6-3-2-4-7-14)28-23(25)31-22(20)27-18(29-31)12-17-16(24)8-5-11-26-17/h2-11,13H,12H2,1H3,(H2,25,28).

What are the key properties of 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one?

5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one has a molecular weight of 443.90 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-amino-2-[(3-chloro-2-pyridinyl)methyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 156821431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156821431 — identifiers, structure, computed properties (public domain)

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