methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate

C28H31N5O5 — CID 155513416

IUPACmethyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
SMILESCCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12
InChIInChI=1S/C28H31N5O5/c1-7-8-20-24-25(33(2)32-20)27(29-19-12-10-18(11-13-19)28(34)38-6)31-23(30-24)14-9-17-15-21(35-3)26(37-5)22(16-17)36-4/h9-16H,7-8H2,1-6H3,(H,29,30,31)/b14-9+
InChIKeyGXMXKFGXDYVEQS-NTEUORMPSA-N
MW517.59 g/mol
LogP5.04
Rot. Bonds10

About methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate

methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate (PubChem CID 155513416) has the molecular formula C28H31N5O5 and a molecular weight of 517.59 g/mol. Its IUPAC name is methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
PubChem CID155513416
Molecular FormulaC28H31N5O5
Molecular Weight517.59 g/mol
Exact Mass517.23
IUPAC Namemethyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
SMILESCCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12
InChIInChI=1S/C28H31N5O5/c1-7-8-20-24-25(33(2)32-20)27(29-19-12-10-18(11-13-19)28(34)38-6)31-23(30-24)14-9-17-15-21(35-3)26(37-5)22(16-17)36-4/h9-16H,7-8H2,1-6H3,(H,29,30,31)/b14-9+
InChIKeyGXMXKFGXDYVEQS-NTEUORMPSA-N
XLogP5.04
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate (CID 155513416) is methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate is CCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3cc(OC)c(OC)c(OC)c3)nc12.
What is the InChIKey of methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The InChIKey is GXMXKFGXDYVEQS-NTEUORMPSA-N. The full InChI is InChI=1S/C28H31N5O5/c1-7-8-20-24-25(33(2)32-20)27(29-19-12-10-18(11-13-19)28(34)38-6)31-23(30-24)14-9-17-15-21(35-3)26(37-5)22(16-17)36-4/h9-16H,7-8H2,1-6H3,(H,29,30,31)/b14-9+.
What are the key properties of methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate has a molecular weight of 517.59 g/mol, XLogP of 5.04, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-methyl-3-propyl-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 155513416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).