2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

C22H21N5O5 — CID 11293467

IUPAC2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4ccc(N)c(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5/c1-30-17-8-13(9-18(31-2)19(17)32-3)25-22-24-11-12-6-7-27(20(12)26-22)14-4-5-16(23)15(10-14)21(28)29/h4-11H,23H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyRFDLDTIVCIADBD-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.47
Rot. Bonds7

About 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid

2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (PubChem CID 11293467) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
PubChem CID11293467
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC Name2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
SMILESCOc1cc(Nc2ncc3ccn(-c4ccc(N)c(C(=O)O)c4)c3n2)cc(OC)c1OC
InChIInChI=1S/C22H21N5O5/c1-30-17-8-13(9-18(31-2)19(17)32-3)25-22-24-11-12-6-7-27(20(12)26-22)14-4-5-16(23)15(10-14)21(28)29/h4-11H,23H2,1-3H3,(H,28,29)(H,24,25,26)
InChIKeyRFDLDTIVCIADBD-UHFFFAOYSA-N
XLogP3.47
TPSA133.75 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11465388
methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
CID 123936483
methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
CID 58973850
N-(1-methylpiperidin-4-yl)-3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzamide
CID 11191555
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
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
CID 151561300
2-(4-bromo-3-methoxyanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83184960
1-(4-fluoro-3-methoxyphenyl)pyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 178035443
4-(3-methoxyanilino)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
CID 59145704
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The IUPAC name of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid (CID 11293467) is 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid.
What is the SMILES notation for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The canonical SMILES for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is COc1cc(Nc2ncc3ccn(-c4ccc(N)c(C(=O)O)c4)c3n2)cc(OC)c1OC.
What is the InChIKey of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
The InChIKey is RFDLDTIVCIADBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-30-17-8-13(9-18(31-2)19(17)32-3)25-22-24-11-12-6-7-27(20(12)26-22)14-4-5-16(23)15(10-14)21(28)29/h4-11H,23H2,1-3H3,(H,28,29)(H,24,25,26).
What are the key properties of 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid?
2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid has a molecular weight of 435.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid is sourced from PubChem (CID 11293467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).