methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate

C25H25N5O6 — CID 58973850

IUPACmethyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C25H25N5O6/c1-33-19-11-17(12-20(34-2)22(19)36-4)28-25-27-13-16-8-9-30(23(16)29-25)18-7-5-6-15(10-18)24(32)26-14-21(31)35-3/h5-13H,14H2,1-4H3,(H,26,32)(H,27,28,29)
InChIKeyIDWWCOBPWUPATC-UHFFFAOYSA-N
MW491.50 g/mol
LogP3.09
Rot. Bonds9

About methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate

methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate (PubChem CID 58973850) has the molecular formula C25H25N5O6 and a molecular weight of 491.50 g/mol. Its IUPAC name is methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
PubChem CID58973850
Molecular FormulaC25H25N5O6
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Namemethyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
SMILESCOC(=O)CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C25H25N5O6/c1-33-19-11-17(12-20(34-2)22(19)36-4)28-25-27-13-16-8-9-30(23(16)29-25)18-7-5-6-15(10-18)24(32)26-14-21(31)35-3/h5-13H,14H2,1-4H3,(H,26,32)(H,27,28,29)
InChIKeyIDWWCOBPWUPATC-UHFFFAOYSA-N
XLogP3.09
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11465388
N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11191555
methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
CID 123936483
2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 11293467
7-[3-(2-aminoprop-2-enyl)phenyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;ethane;propan-1-ol
CID 143094942
N-(3-methoxy-4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 141245788
7-(6-chloro-3-pyridinyl)-N-(5-methoxy-2-methylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine;N-[4-(dimethylamino)butyl]-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide;N-(2-ethylphenyl)-7-pyridin-2-ylpyrrolo[2,3-d]pyrimidin-2-amine;7-[(2-methoxyphenyl)methyl]-N-(3,4,5-trimethoxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 162042232
N-[3-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-2-methylpropane-2-sulfonamide
CID 153465913
methyl 2-[[3-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoyl]amino]acetate
CID 90041912
3-[[1-[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]benzimidazol-2-yl]amino]benzoic acid
CID 23535788
naphthalen-1-ylmethyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899325
methyl 2-[(3-hydroxybenzoyl)amino]acetate
CID 578046

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate?
The IUPAC name of methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate (CID 58973850) is methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate?
The canonical SMILES for methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate is COC(=O)CNC(=O)c1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.
What is the InChIKey of methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate?
The InChIKey is IDWWCOBPWUPATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6/c1-33-19-11-17(12-20(34-2)22(19)36-4)28-25-27-13-16-8-9-30(23(16)29-25)18-7-5-6-15(10-18)24(32)26-14-21(31)35-3/h5-13H,14H2,1-4H3,(H,26,32)(H,27,28,29).
What are the key properties of methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate?
methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate has a molecular weight of 491.50 g/mol, XLogP of 3.09, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate is sourced from PubChem (CID 58973850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).