6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one

C28H33ClN6O2 — CID 123562583

About 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 123562583) has the molecular formula C28H33ClN6O2 and a molecular weight of 521.07 g/mol. Its IUPAC name is 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123562583
• Molecular Formula: C28H33ClN6O2
• Molecular Weight: 521.07 g/mol
• Exact Mass: 520.24
• IUPAC Name: 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one
• SMILES: CCCC(CCOCC)Nc1ncc2cc(-c3ccc(-c4nccnc4C)cc3Cl)c(=O)n(CC)c2n1
• InChI: InChI=1S/C28H33ClN6O2/c1-5-8-21(11-14-37-7-3)33-28-32-17-20-15-23(27(36)35(6-2)26(20)34-28)22-10-9-19(16-24(22)29)25-18(4)30-12-13-31-25/h9-10,12-13,15-17,21H,5-8,11,14H2,1-4H3,(H,32,33,34)
• InChIKey: WLCIEMHEWCEAIE-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.07
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one (CID 123562583) is 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one is CCCC(CCOCC)Nc1ncc2cc(-c3ccc(-c4nccnc4C)cc3Cl)c(=O)n(CC)c2n1.

What is the InChIKey of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one?

The InChIKey is WLCIEMHEWCEAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O2/c1-5-8-21(11-14-37-7-3)33-28-32-17-20-15-23(27(36)35(6-2)26(20)34-28)22-10-9-19(16-24(22)29)25-18(4)30-12-13-31-25/h9-10,12-13,15-17,21H,5-8,11,14H2,1-4H3,(H,32,33,34).

What are the key properties of 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 521.07 g/mol, XLogP of 5.90, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-2-(1-ethoxyhexan-3-ylamino)-8-ethylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123562583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).