2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

C28H29Cl2N9O4 — CID 24815402

About 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide

2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (PubChem CID 24815402) has the molecular formula C28H29Cl2N9O4 and a molecular weight of 626.51 g/mol. Its IUPAC name is 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• PubChem CID: 24815402
• Molecular Formula: C28H29Cl2N9O4
• Molecular Weight: 626.51 g/mol
• Exact Mass: 625.17
• IUPAC Name: 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide
• SMILES: CCONC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(N(C)c3ccc(N4CCOCC4)cn3)ncn2)c1Cl
• InChI: InChI=1S/C28H29Cl2N9O4/c1-4-43-37-28(40)18-11-21(41-3)25(30)26(24(18)29)36-27-19(14-31-15-35-27)20-12-23(34-16-33-20)38(2)22-6-5-17(13-32-22)39-7-9-42-10-8-39/h5-6,11-16H,4,7-10H2,1-3H3,(H,37,40)(H,31,35,36)
• InChIKey: DBZFSQJAMDSEJT-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 139.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.51
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The IUPAC name of 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide (CID 24815402) is 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide.

What is the SMILES notation for 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The canonical SMILES for 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is CCONC(=O)c1cc(OC)c(Cl)c(Nc2ncncc2-c2cc(N(C)c3ccc(N4CCOCC4)cn3)ncn2)c1Cl.

What is the InChIKey of 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

The InChIKey is DBZFSQJAMDSEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N9O4/c1-4-43-37-28(40)18-11-21(41-3)25(30)26(24(18)29)36-27-19(14-31-15-35-27)20-12-23(34-16-33-20)38(2)22-6-5-17(13-32-22)39-7-9-42-10-8-39/h5-6,11-16H,4,7-10H2,1-3H3,(H,37,40)(H,31,35,36).

What are the key properties of 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide?

2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide has a molecular weight of 626.51 g/mol, XLogP of 4.67, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-ethoxy-5-methoxy-3-[[5-[6-[methyl-(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 24815402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).