methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate

C25H25N5O2 — CID 155516563

IUPACmethyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
SMILESCCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3ccccc3)nc12
InChIInChI=1S/C25H25N5O2/c1-4-8-20-22-23(30(2)29-20)24(26-19-14-12-18(13-15-19)25(31)32-3)28-21(27-22)16-11-17-9-6-5-7-10-17/h5-7,9-16H,4,8H2,1-3H3,(H,26,27,28)/b16-11+
InChIKeyYSWMTWYCCCYOBJ-LFIBNONCSA-N
MW427.51 g/mol
LogP5.02
Rot. Bonds7

About methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate

methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate (PubChem CID 155516563) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
PubChem CID155516563
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Namemethyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate
SMILESCCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3ccccc3)nc12
InChIInChI=1S/C25H25N5O2/c1-4-8-20-22-23(30(2)29-20)24(26-19-14-12-18(13-15-19)25(31)32-3)28-21(27-22)16-11-17-9-6-5-7-10-17/h5-7,9-16H,4,8H2,1-3H3,(H,26,27,28)/b16-11+
InChIKeyYSWMTWYCCCYOBJ-LFIBNONCSA-N
XLogP5.02
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.51
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The IUPAC name of methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate (CID 155516563) is methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate.
What is the SMILES notation for methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The canonical SMILES for methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate is CCCc1nn(C)c2c(Nc3ccc(C(=O)OC)cc3)nc(/C=C/c3ccccc3)nc12.
What is the InChIKey of methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
The InChIKey is YSWMTWYCCCYOBJ-LFIBNONCSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-4-8-20-22-23(30(2)29-20)24(26-19-14-12-18(13-15-19)25(31)32-3)28-21(27-22)16-11-17-9-6-5-7-10-17/h5-7,9-16H,4,8H2,1-3H3,(H,26,27,28)/b16-11+.
What are the key properties of methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate?
methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate has a molecular weight of 427.51 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-methyl-5-[(E)-2-phenylethenyl]-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]benzoate is sourced from PubChem (CID 155516563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).