methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

C23H28N6O3 — CID 122189155

IUPACmethyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-15-13-24-19-18(15)20(26-14-25-19)29-10-8-23(9-11-29,28(2)3)22(31)27-17-7-5-6-16(12-17)21(30)32-4/h5-7,12-14H,8-11H2,1-4H3,(H,27,31)(H,24,25,26)
InChIKeyDEEIBAOTOOOOIG-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.59
Rot. Bonds5

About methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189155) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID122189155
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Namemethyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1
InChIInChI=1S/C23H28N6O3/c1-15-13-24-19-18(15)20(26-14-25-19)29-10-8-23(9-11-29,28(2)3)22(31)27-17-7-5-6-16(12-17)21(30)32-4/h5-7,12-14H,8-11H2,1-4H3,(H,27,31)(H,24,25,26)
InChIKeyDEEIBAOTOOOOIG-UHFFFAOYSA-N
XLogP2.59
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate 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 methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 122189155) is methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(N(C)C)CCN(c3ncnc4[nH]cc(C)c34)CC2)c1.
What is the InChIKey of methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is DEEIBAOTOOOOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-15-13-24-19-18(15)20(26-14-25-19)29-10-8-23(9-11-29,28(2)3)22(31)27-17-7-5-6-16(12-17)21(30)32-4/h5-7,12-14H,8-11H2,1-4H3,(H,27,31)(H,24,25,26).
What are the key properties of methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 436.52 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(dimethylamino)-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).