methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate

C28H30N4O6 — CID 123936483

IUPACmethyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
SMILESCOC(=O)CCC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C28H30N4O6/c1-35-23-15-20(16-24(36-2)26(23)38-4)30-28-29-17-19-12-13-32(27(19)31-28)21-7-5-6-18(14-21)8-9-22(33)10-11-25(34)37-3/h5-7,12-17H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyNCKHQWANFRLZBU-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.64
Rot. Bonds12

About methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate

methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate (PubChem CID 123936483) has the molecular formula C28H30N4O6 and a molecular weight of 518.57 g/mol. Its IUPAC name is methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
PubChem CID123936483
Molecular FormulaC28H30N4O6
Molecular Weight518.57 g/mol
Exact Mass518.22
IUPAC Namemethyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate
SMILESCOC(=O)CCC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1
InChIInChI=1S/C28H30N4O6/c1-35-23-15-20(16-24(36-2)26(23)38-4)30-28-29-17-19-12-13-32(27(19)31-28)21-7-5-6-18(14-21)8-9-22(33)10-11-25(34)37-3/h5-7,12-17H,8-11H2,1-4H3,(H,29,30,31)
InChIKeyNCKHQWANFRLZBU-UHFFFAOYSA-N
XLogP4.64
TPSA113.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-[[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoyl]amino]acetate
CID 58973850
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
2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 11293467
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
N-(3-methoxy-4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 141245788
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 3-[[2-[[5-fluoro-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]amino]-6-methylphenyl]methylsulfonylamino]propanoate
CID 67286108
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(3-methylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 23646635
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 166090812

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate?
The IUPAC name of methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate (CID 123936483) is methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate.
What is the SMILES notation for methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate?
The canonical SMILES for methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate is COC(=O)CCC(=O)CCc1cccc(-n2ccc3cnc(Nc4cc(OC)c(OC)c(OC)c4)nc32)c1.
What is the InChIKey of methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate?
The InChIKey is NCKHQWANFRLZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O6/c1-35-23-15-20(16-24(36-2)26(23)38-4)30-28-29-17-19-12-13-32(27(19)31-28)21-7-5-6-18(14-21)8-9-22(33)10-11-25(34)37-3/h5-7,12-17H,8-11H2,1-4H3,(H,29,30,31).
What are the key properties of methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate?
methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate has a molecular weight of 518.57 g/mol, XLogP of 4.64, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-6-[3-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]hexanoate is sourced from PubChem (CID 123936483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).