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'}

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Related Compounds

N-(cyclohexanecarboximidoyl)-4-[7-(2-fluoro-4-methylsulfanylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidine-1-carboxamide
CID 154009490
4-[5-methyl-4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxypyrrolo[3,2-d]pyrimidin-7-yl]aniline
CID 57414986
azane;tert-butyl formate;N'-[4-(5-methyl-4-piperidin-4-yloxypyrrolo[3,2-d]pyrimidin-7-yl)phenyl]methanimidamide
CID 158098824
3-[(2-methylpropan-2-yl)oxy]-1-[4-[1-(4-methylsulfanylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]oxypiperidin-1-yl]propan-1-one
CID 142990273
propan-2-yl 4-[3-(6-methoxy-2-methyl-3-pyridinyl)-1-methylpyrazolo[4,5-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
CID 58735208
cyclopropyl-[4-[7-(4-methylsulfonylphenyl)thieno[3,2-d]pyrimidin-4-yl]oxypiperidin-1-yl]methanone
CID 71472572
propan-2-yl 4-[3-(2-fluoro-4-isocyanophenyl)-2-methylpyrazolo[4,3-d]pyrimidin-7-yl]oxypiperidine-1-carboxylate
CID 58735262
3-(9-methylpurin-6-yl)oxypyrrolidine-1-carboxylic acid
CID 135309552
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyridin-4-ylsulfanylethanone
CID 129355599
N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
propan-2-yl 4-(5-methyl-6-piperidin-4-yloxypyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 58484438
methyl 4-[4-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]oxythieno[3,2-d]pyrimidin-7-yl]benzoate
CID 57414208

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).