ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

C35H46Cl2N6O2 — CID 142039908

About ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate

ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (PubChem CID 142039908) has the molecular formula C35H46Cl2N6O2 and a molecular weight of 653.70 g/mol. Its IUPAC name is ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• PubChem CID: 142039908
• Molecular Formula: C35H46Cl2N6O2
• Molecular Weight: 653.70 g/mol
• Exact Mass: 652.31
• IUPAC Name: ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
• SMILES: CC.CC1CCCCC1.COC(=O)c1cccc(CNc2nc(NCCNCc3ccc(Cl)cc3Cl)cc(-n3cccc3)n2)c1
• InChI: InChI=1S/C26H26Cl2N6O2.C7H14.C2H6/c1-36-25(35)19-6-4-5-18(13-19)16-31-26-32-23(15-24(33-26)34-11-2-3-12-34)30-10-9-29-17-20-7-8-21(27)14-22(20)28;1-7-5-3-2-4-6-7;1-2/h2-8,11-15,29H,9-10,16-17H2,1H3,(H2,30,31,32,33);7H,2-6H2,1H3;1-2H3
• InChIKey: VMFATANUKKWOBJ-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 93.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.70
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The IUPAC name of ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate (CID 142039908) is ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate.

What is the SMILES notation for ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The canonical SMILES for ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is CC.CC1CCCCC1.COC(=O)c1cccc(CNc2nc(NCCNCc3ccc(Cl)cc3Cl)cc(-n3cccc3)n2)c1.

What is the InChIKey of ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

The InChIKey is VMFATANUKKWOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O2.C7H14.C2H6/c1-36-25(35)19-6-4-5-18(13-19)16-31-26-32-23(15-24(33-26)34-11-2-3-12-34)30-10-9-29-17-20-7-8-21(27)14-22(20)28;1-7-5-3-2-4-6-7;1-2/h2-8,11-15,29H,9-10,16-17H2,1H3,(H2,30,31,32,33);7H,2-6H2,1H3;1-2H3.

What are the key properties of ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate?

ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate has a molecular weight of 653.70 g/mol, XLogP of 8.79, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate is sourced from PubChem (CID 142039908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).