6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one

C26H28Cl2N6O6 — CID 123326524

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 123326524) has the molecular formula C26H28Cl2N6O6 and a molecular weight of 591.45 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 123326524
• Molecular Formula: C26H28Cl2N6O6
• Molecular Weight: 591.45 g/mol
• Exact Mass: 590.14
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(NCC(O)CO)nc3n(CCc3ccc(NCO)cn3)c2=O)c1Cl
• InChI: InChI=1S/C26H28Cl2N6O6/c1-39-19-8-20(40-2)23(28)21(22(19)27)18-7-14-9-30-26(31-11-17(37)12-35)33-24(14)34(25(18)38)6-5-15-3-4-16(10-29-15)32-13-36/h3-4,7-10,17,32,35-37H,5-6,11-13H2,1-2H3,(H,30,31,33)
• InChIKey: IWQVEFDCZDWMEO-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 163.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.45
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 123326524) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(NCC(O)CO)nc3n(CCc3ccc(NCO)cn3)c2=O)c1Cl.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IWQVEFDCZDWMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N6O6/c1-39-19-8-20(40-2)23(28)21(22(19)27)18-7-14-9-30-26(31-11-17(37)12-35)33-24(14)34(25(18)38)6-5-15-3-4-16(10-29-15)32-13-36/h3-4,7-10,17,32,35-37H,5-6,11-13H2,1-2H3,(H,30,31,33).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 591.45 g/mol, XLogP of 2.55, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(2,3-dihydroxypropylamino)-8-[2-[5-(hydroxymethylamino)-2-pyridinyl]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 123326524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).