methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate

C26H31N5O5S — CID 42680109

About methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate

methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate (PubChem CID 42680109) has the molecular formula C26H31N5O5S and a molecular weight of 525.63 g/mol. Its IUPAC name is methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate
• PubChem CID: 42680109
• Molecular Formula: C26H31N5O5S
• Molecular Weight: 525.63 g/mol
• Exact Mass: 525.20
• IUPAC Name: methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate
• SMILES: CCN1CCN(c2cc(COC)nc(SCc3ccc(C(=O)Nc4cccc(C(=O)OC)c4)o3)n2)CC1
• InChI: InChI=1S/C26H31N5O5S/c1-4-30-10-12-31(13-11-30)23-15-20(16-34-2)28-26(29-23)37-17-21-8-9-22(36-21)24(32)27-19-7-5-6-18(14-19)25(33)35-3/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,32)
• InChIKey: RXZPRISPTXGWFV-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 110.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.63
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate?

The IUPAC name of methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate (CID 42680109) is methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate.

What is the SMILES notation for methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate?

The canonical SMILES for methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate is CCN1CCN(c2cc(COC)nc(SCc3ccc(C(=O)Nc4cccc(C(=O)OC)c4)o3)n2)CC1.

What is the InChIKey of methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate?

The InChIKey is RXZPRISPTXGWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O5S/c1-4-30-10-12-31(13-11-30)23-15-20(16-34-2)28-26(29-23)37-17-21-8-9-22(36-21)24(32)27-19-7-5-6-18(14-19)25(33)35-3/h5-9,14-15H,4,10-13,16-17H2,1-3H3,(H,27,32).

What are the key properties of methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate?

methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate has a molecular weight of 525.63 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[4-(4-ethylpiperazin-1-yl)-6-(methoxymethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]amino]benzoate is sourced from PubChem (CID 42680109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).