6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

C25H28Cl2N6O4 — CID 118295611

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295611) has the molecular formula C25H28Cl2N6O4 and a molecular weight of 547.44 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295611
• Molecular Formula: C25H28Cl2N6O4
• Molecular Weight: 547.44 g/mol
• Exact Mass: 546.15
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
• InChI: InChI=1S/C25H28Cl2N6O4/c1-6-19(34)32-12-15(13-32)31(3)7-8-33-23-14(11-29-25(28-2)30-23)9-16(24(33)35)20-21(26)17(36-4)10-18(37-5)22(20)27/h6,9-11,15H,1,7-8,12-13H2,2-5H3,(H,28,29,30)
• InChIKey: FJKSLOFTCKXLSC-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 101.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.44
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 118295611) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is C=CC(=O)N1CC(N(C)CCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is FJKSLOFTCKXLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Cl2N6O4/c1-6-19(34)32-12-15(13-32)31(3)7-8-33-23-14(11-29-25(28-2)30-23)9-16(24(33)35)20-21(26)17(36-4)10-18(37-5)22(20)27/h6,9-11,15H,1,7-8,12-13H2,2-5H3,(H,28,29,30).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 547.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-(methylamino)-8-[2-[methyl-(1-prop-2-enoylazetidin-3-yl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).