4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide

C24H30N6O2S — CID 154009488

IUPAC4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide
SMILES[H]/N=C(/NC(=O)N1CCC(Oc2ncnc3c(-c4ccc(SC)cc4)cn(C)c23)CC1)C(C)C
InChIInChI=1S/C24H30N6O2S/c1-15(2)22(25)28-24(31)30-11-9-17(10-12-30)32-23-21-20(26-14-27-23)19(13-29(21)3)16-5-7-18(33-4)8-6-16/h5-8,13-15,17H,9-12H2,1-4H3,(H2,25,28,31)
InChIKeyUTZCNEDBCPQDFF-UHFFFAOYSA-N
MW466.61 g/mol
LogP4.54
Rot. Bonds5

About 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide

4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide (PubChem CID 154009488) has the molecular formula C24H30N6O2S and a molecular weight of 466.61 g/mol. Its IUPAC name is 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide
PubChem CID154009488
Molecular FormulaC24H30N6O2S
Molecular Weight466.61 g/mol
Exact Mass466.22
IUPAC Name4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide
SMILES[H]/N=C(/NC(=O)N1CCC(Oc2ncnc3c(-c4ccc(SC)cc4)cn(C)c23)CC1)C(C)C
InChIInChI=1S/C24H30N6O2S/c1-15(2)22(25)28-24(31)30-11-9-17(10-12-30)32-23-21-20(26-14-27-23)19(13-29(21)3)16-5-7-18(33-4)8-6-16/h5-8,13-15,17H,9-12H2,1-4H3,(H2,25,28,31)
InChIKeyUTZCNEDBCPQDFF-UHFFFAOYSA-N
XLogP4.54
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.61
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide 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 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide?
The IUPAC name of 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide (CID 154009488) is 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide is [H]/N=C(/NC(=O)N1CCC(Oc2ncnc3c(-c4ccc(SC)cc4)cn(C)c23)CC1)C(C)C.
What is the InChIKey of 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide?
The InChIKey is UTZCNEDBCPQDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2S/c1-15(2)22(25)28-24(31)30-11-9-17(10-12-30)32-23-21-20(26-14-27-23)19(13-29(21)3)16-5-7-18(33-4)8-6-16/h5-8,13-15,17H,9-12H2,1-4H3,(H2,25,28,31).
What are the key properties of 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide?
4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide has a molecular weight of 466.61 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-7-(4-methylsulfanylphenyl)pyrrolo[3,2-d]pyrimidin-4-yl]oxy-N-(2-methylpropanimidoyl)piperidine-1-carboxamide is sourced from PubChem (CID 154009488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).