4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine

C26H27Cl2N7O5S — CID 146283452

About 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine

4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine (PubChem CID 146283452) has the molecular formula C26H27Cl2N7O5S and a molecular weight of 620.52 g/mol. Its IUPAC name is 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine.

Molecular Properties

• Compound Name: 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine
• PubChem CID: 146283452
• Molecular Formula: C26H27Cl2N7O5S
• Molecular Weight: 620.52 g/mol
• Exact Mass: 619.12
• IUPAC Name: 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine
• SMILES: COc1cc(OC)c(Cl)c(-c2cc3cnc(-c4cnn(C5CN(S(C)(=O)=O)C5)c4)nc3c(N3CCOCC3)n2)c1Cl
• InChI: InChI=1S/C26H27Cl2N7O5S/c1-38-19-9-20(39-2)23(28)21(22(19)27)18-8-15-10-29-25(32-24(15)26(31-18)33-4-6-40-7-5-33)16-11-30-35(12-16)17-13-34(14-17)41(3,36)37/h8-12,17H,4-7,13-14H2,1-3H3
• InChIKey: IAFMASNBLNLORE-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 124.80 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.52
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine?

The IUPAC name of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine (CID 146283452) is 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine.

What is the SMILES notation for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine?

The canonical SMILES for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine is COc1cc(OC)c(Cl)c(-c2cc3cnc(-c4cnn(C5CN(S(C)(=O)=O)C5)c4)nc3c(N3CCOCC3)n2)c1Cl.

What is the InChIKey of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine?

The InChIKey is IAFMASNBLNLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O5S/c1-38-19-9-20(39-2)23(28)21(22(19)27)18-8-15-10-29-25(32-24(15)26(31-18)33-4-6-40-7-5-33)16-11-30-35(12-16)17-13-34(14-17)41(3,36)37/h8-12,17H,4-7,13-14H2,1-3H3.

What are the key properties of 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine?

4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine has a molecular weight of 620.52 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,6-dichloro-3,5-dimethoxyphenyl)-2-[1-(1-methylsulfonylazetidin-3-yl)pyrazol-4-yl]pyrido[3,4-d]pyrimidin-8-yl]morpholine is sourced from PubChem (CID 146283452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).