tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate

C26H26N6O3S — CID 66852180

IUPACtert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate
SMILESCC(=O)c1ccc(-c2nc(SCc3cccc(C=CC(=O)OC(C)(C)C)n3)nc(N)c2C#N)c(N)c1
InChIInChI=1S/C26H26N6O3S/c1-15(33)16-8-10-19(21(28)12-16)23-20(13-27)24(29)32-25(31-23)36-14-18-7-5-6-17(30-18)9-11-22(34)35-26(2,3)4/h5-12H,14,28H2,1-4H3,(H2,29,31,32)
InChIKeyRVSPHRMGXJCUCW-UHFFFAOYSA-N
MW502.60 g/mol
LogP4.42
Rot. Bonds7

About tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate

tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate (PubChem CID 66852180) has the molecular formula C26H26N6O3S and a molecular weight of 502.60 g/mol. Its IUPAC name is tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate
PubChem CID66852180
Molecular FormulaC26H26N6O3S
Molecular Weight502.60 g/mol
Exact Mass502.18
IUPAC Nametert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate
SMILESCC(=O)c1ccc(-c2nc(SCc3cccc(C=CC(=O)OC(C)(C)C)n3)nc(N)c2C#N)c(N)c1
InChIInChI=1S/C26H26N6O3S/c1-15(33)16-8-10-19(21(28)12-16)23-20(13-27)24(29)32-25(31-23)36-14-18-7-5-6-17(30-18)9-11-22(34)35-26(2,3)4/h5-12H,14,28H2,1-4H3,(H2,29,31,32)
InChIKeyRVSPHRMGXJCUCW-UHFFFAOYSA-N
XLogP4.42
TPSA157.87 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The IUPAC name of tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate (CID 66852180) is tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The canonical SMILES for tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate is CC(=O)c1ccc(-c2nc(SCc3cccc(C=CC(=O)OC(C)(C)C)n3)nc(N)c2C#N)c(N)c1.
What is the InChIKey of tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
The InChIKey is RVSPHRMGXJCUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O3S/c1-15(33)16-8-10-19(21(28)12-16)23-20(13-27)24(29)32-25(31-23)36-14-18-7-5-6-17(30-18)9-11-22(34)35-26(2,3)4/h5-12H,14,28H2,1-4H3,(H2,29,31,32).
What are the key properties of tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate?
tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate has a molecular weight of 502.60 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[[4-(4-acetyl-2-aminophenyl)-6-amino-5-cyanopyrimidin-2-yl]sulfanylmethyl]-2-pyridinyl]prop-2-enoate is sourced from PubChem (CID 66852180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).