3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one

C26H28Cl2N7O7P — CID 140667094

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one

3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one (PubChem CID 140667094) has the molecular formula C26H28Cl2N7O7P and a molecular weight of 652.43 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one
• PubChem CID: 140667094
• Molecular Formula: C26H28Cl2N7O7P
• Molecular Weight: 652.43 g/mol
• Exact Mass: 651.12
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one
• SMILES: CCN1CCN(c2ccc(Nc3cc(N4C(=O)N(c5c(Cl)c(OC)cc(OC)c5Cl)OP5(=O)OC4O5)ncn3)cc2)CC1
• InChI: InChI=1S/C26H28Cl2N7O7P/c1-4-32-9-11-33(12-10-32)17-7-5-16(6-8-17)31-20-14-21(30-15-29-20)34-25(36)35(42-43(37)40-26(34)41-43)24-22(27)18(38-2)13-19(39-3)23(24)28/h5-8,13-15,26H,4,9-12H2,1-3H3,(H,29,30,31)
• InChIKey: JXHWBBHELQGUJJ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 131.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	652.43
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one (CID 140667094) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one is CCN1CCN(c2ccc(Nc3cc(N4C(=O)N(c5c(Cl)c(OC)cc(OC)c5Cl)OP5(=O)OC4O5)ncn3)cc2)CC1.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one?

The InChIKey is JXHWBBHELQGUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N7O7P/c1-4-32-9-11-33(12-10-32)17-7-5-16(6-8-17)31-20-14-21(30-15-29-20)34-25(36)35(42-43(37)40-26(34)41-43)24-22(27)18(38-2)13-19(39-3)23(24)28/h5-8,13-15,26H,4,9-12H2,1-3H3,(H,29,30,31).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one has a molecular weight of 652.43 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-5-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-oxo-2,7,8-trioxa-3,5-diaza-1λ5-phosphabicyclo[4.1.1]octan-4-one is sourced from PubChem (CID 140667094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).