2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C₂₂H₁₇ClF₂N₄O — CID 151367866

About 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 151367866) has the molecular formula C₂₂H₁₇ClF₂N₄O and a molecular weight of 426.85 g/mol. Its IUPAC name is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 151367866
• Molecular Formula: C₂₂H₁₇ClF₂N₄O
• Molecular Weight: 426.85 g/mol
• Exact Mass: 426.11
• IUPAC Name: 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2n1)c1ccc(Cl)cc1
• InChI: InChI=1S/C22H17ClF2N4O/c1-13(15-3-6-17(23)7-4-15)27-22-26-11-16-5-9-20(30)29(21(16)28-22)12-14-2-8-18(24)19(25)10-14/h2-11,13H,12H2,1H3,(H,26,27,28)/t13-/m0/s1
• InChIKey: OPUQQJAENSNFLB-ZDUSSCGKSA-N
• XLogP: 4.94
• TPSA: 59.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.85
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 151367866) is 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is C[C@H](Nc1ncc2ccc(=O)n(Cc3ccc(F)c(F)c3)c2n1)c1ccc(Cl)cc1.

What is the InChIKey of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is OPUQQJAENSNFLB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H17ClF2N4O/c1-13(15-3-6-17(23)7-4-15)27-22-26-11-16-5-9-20(30)29(21(16)28-22)12-14-2-8-18(24)19(25)10-14/h2-11,13H,12H2,1H3,(H,26,27,28)/t13-/m0/s1.

What are the key properties of 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?

2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 426.85 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-8-[(3,4-difluorophenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 151367866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151367866 — identifiers, structure, computed properties (public domain)

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