methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

C22H25N5O3 — CID 162658380

IUPACmethyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H25N5O3/c1-26(2)20(28)18-12-15-13-23-22(25-19(15)27(18)17-6-4-5-7-17)24-16-10-8-14(9-11-16)21(29)30-3/h8-13,17H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyQKUPEYVJRBJWLO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.78
Rot. Bonds5

About methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate

methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (PubChem CID 162658380) has the molecular formula C22H25N5O3 and a molecular weight of 407.47 g/mol. Its IUPAC name is methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
PubChem CID162658380
Molecular FormulaC22H25N5O3
Molecular Weight407.47 g/mol
Exact Mass407.20
IUPAC Namemethyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate
SMILESCOC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIInChI=1S/C22H25N5O3/c1-26(2)20(28)18-12-15-13-23-22(25-19(15)27(18)17-6-4-5-7-17)24-16-10-8-14(9-11-16)21(29)30-3/h8-13,17H,4-7H2,1-3H3,(H,23,24,25)
InChIKeyQKUPEYVJRBJWLO-UHFFFAOYSA-N
XLogP3.78
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The IUPAC name of methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate (CID 162658380) is methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1.
What is the InChIKey of methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
The InChIKey is QKUPEYVJRBJWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3/c1-26(2)20(28)18-12-15-13-23-22(25-19(15)27(18)17-6-4-5-7-17)24-16-10-8-14(9-11-16)21(29)30-3/h8-13,17H,4-7H2,1-3H3,(H,23,24,25).
What are the key properties of methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate?
methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 162658380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).