ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate

C25H26N6O3S — CID 66852176

IUPACethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(C(C)=O)cc3N)n2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-34-24(33)14(2)10-17-6-5-7-18(29-17)13-35-25-30-22(20(12-26)23(28)31-25)19-9-8-16(15(3)32)11-21(19)27/h5-9,11,14H,4,10,13,27H2,1-3H3,(H2,28,30,31)
InChIKeyFHNWYWTVKSMAEC-UHFFFAOYSA-N
MW490.59 g/mol
LogP3.81
Rot. Bonds9

About ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate

ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate (PubChem CID 66852176) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
PubChem CID66852176
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Nameethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate
SMILESCCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(C(C)=O)cc3N)n2)n1
InChIInChI=1S/C25H26N6O3S/c1-4-34-24(33)14(2)10-17-6-5-7-18(29-17)13-35-25-30-22(20(12-26)23(28)31-25)19-9-8-16(15(3)32)11-21(19)27/h5-9,11,14H,4,10,13,27H2,1-3H3,(H2,28,30,31)
InChIKeyFHNWYWTVKSMAEC-UHFFFAOYSA-N
XLogP3.81
TPSA157.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate (CID 66852176) is ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate is CCOC(=O)C(C)Cc1cccc(CSc2nc(N)c(C#N)c(-c3ccc(C(C)=O)cc3N)n2)n1.
What is the InChIKey of ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
The InChIKey is FHNWYWTVKSMAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-4-34-24(33)14(2)10-17-6-5-7-18(29-17)13-35-25-30-22(20(12-26)23(28)31-25)19-9-8-16(15(3)32)11-21(19)27/h5-9,11,14H,4,10,13,27H2,1-3H3,(H2,28,30,31).
What are the key properties of ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate?
ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate has a molecular weight of 490.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]-2-methylpropanoate is sourced from PubChem (CID 66852176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).