(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol

C26H33Cl2N7O3 — CID 154947645

About (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol

(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol (PubChem CID 154947645) has the molecular formula C26H33Cl2N7O3 and a molecular weight of 562.50 g/mol. Its IUPAC name is (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol.

Molecular Properties

• Compound Name: (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol
• PubChem CID: 154947645
• Molecular Formula: C26H33Cl2N7O3
• Molecular Weight: 562.50 g/mol
• Exact Mass: 561.20
• IUPAC Name: (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol
• SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1
• InChI: InChI=1S/C26H33Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16,26,32,36H,5,10-13H2,1-4H3,(H,29,30,31)
• InChIKey: TWEAWCZHBGGGSV-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 98.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.50
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol?

The IUPAC name of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol (CID 154947645) is (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol.

What is the SMILES notation for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol?

The canonical SMILES for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol is CCN1CCN(c2ccc(Nc3cc(N(C)C(O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1.

What is the InChIKey of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol?

The InChIKey is TWEAWCZHBGGGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O3/c1-5-34-10-12-35(13-11-34)18-8-6-17(7-9-18)31-21-15-22(30-16-29-21)33(2)26(36)32-25-23(27)19(37-3)14-20(38-4)24(25)28/h6-9,14-16,26,32,36H,5,10-13H2,1-4H3,(H,29,30,31).

What are the key properties of (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol?

(2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol has a molecular weight of 562.50 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dichloro-3,5-dimethoxyanilino)-[[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-methylamino]methanol is sourced from PubChem (CID 154947645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).