6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

C29H34Cl2N6O5 — CID 118295923

About 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 118295923) has the molecular formula C29H34Cl2N6O5 and a molecular weight of 617.53 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 118295923
• Molecular Formula: C29H34Cl2N6O5
• Molecular Weight: 617.53 g/mol
• Exact Mass: 616.20
• IUPAC Name: 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3n(CCNC3CN(C(=O)C=C(C)C)C3)c2=O)c1Cl
• InChI: InChI=1S/C29H34Cl2N6O5/c1-16(2)9-23(38)36-13-19(14-36)32-6-7-37-27-17(12-33-29(35-27)34-18-5-8-42-15-18)10-20(28(37)39)24-25(30)21(40-3)11-22(41-4)26(24)31/h9-12,18-19,32H,5-8,13-15H2,1-4H3,(H,33,34,35)
• InChIKey: HLWFZBXLNVLVRJ-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 119.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.53
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one (CID 118295923) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is COc1cc(OC)c(Cl)c(-c2cc3cnc(NC4CCOC4)nc3n(CCNC3CN(C(=O)C=C(C)C)C3)c2=O)c1Cl.

What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is HLWFZBXLNVLVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O5/c1-16(2)9-23(38)36-13-19(14-36)32-6-7-37-27-17(12-33-29(35-27)34-18-5-8-42-15-18)10-20(28(37)39)24-25(30)21(40-3)11-22(41-4)26(24)31/h9-12,18-19,32H,5-8,13-15H2,1-4H3,(H,33,34,35).

What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one?

6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 617.53 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-8-[2-[[1-(3-methylbut-2-enoyl)azetidin-3-yl]amino]ethyl]-2-(oxolan-3-ylamino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 118295923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).