6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine

C27H28Cl2N8O3 — CID 143611540

About 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine

6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine (PubChem CID 143611540) has the molecular formula C27H28Cl2N8O3 and a molecular weight of 583.48 g/mol. Its IUPAC name is 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
• PubChem CID: 143611540
• Molecular Formula: C27H28Cl2N8O3
• Molecular Weight: 583.48 g/mol
• Exact Mass: 582.17
• IUPAC Name: 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine
• SMILES: COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(N(C)c3ccc(CN4CCOCC4)cn3)ncn2)c1Cl
• InChI: InChI=1S/C27H28Cl2N8O3/c1-36(22-5-4-17(12-31-22)14-37-6-8-40-9-7-37)23-10-19(32-16-33-23)18-13-30-15-34-27(18)35-26-24(28)20(38-2)11-21(39-3)25(26)29/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,30,34,35)
• InChIKey: WNAJWUHWOXLPEK-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.48
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?

The IUPAC name of 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine (CID 143611540) is 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine.

What is the SMILES notation for 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?

The canonical SMILES for 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine is COc1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(N(C)c3ccc(CN4CCOCC4)cn3)ncn2)c1Cl.

What is the InChIKey of 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?

The InChIKey is WNAJWUHWOXLPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N8O3/c1-36(22-5-4-17(12-31-22)14-37-6-8-40-9-7-37)23-10-19(32-16-33-23)18-13-30-15-34-27(18)35-26-24(28)20(38-2)11-21(39-3)25(26)29/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,30,34,35).

What are the key properties of 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine?

6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 583.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(2,6-dichloro-3,5-dimethoxyanilino)pyrimidin-5-yl]-N-methyl-N-[5-(morpholin-4-ylmethyl)-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 143611540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).