2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid

C24H24ClN5O2 — CID 139219199

IUPAC2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid
SMILESCCCc1nn(C)c2c(NC(Cc3ccccc3)C(=O)O)nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H24ClN5O2/c1-3-7-18-20-21(30(2)29-18)23(28-22(27-20)16-10-12-17(25)13-11-16)26-19(24(31)32)14-15-8-5-4-6-9-15/h4-6,8-13,19H,3,7,14H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyQXBOJSUJJPTKQP-UHFFFAOYSA-N
MW449.94 g/mol
LogP4.74
Rot. Bonds8

About 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid

2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid (PubChem CID 139219199) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid
PubChem CID139219199
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid
SMILESCCCc1nn(C)c2c(NC(Cc3ccccc3)C(=O)O)nc(-c3ccc(Cl)cc3)nc12
InChIInChI=1S/C24H24ClN5O2/c1-3-7-18-20-21(30(2)29-18)23(28-22(27-20)16-10-12-17(25)13-11-16)26-19(24(31)32)14-15-8-5-4-6-9-15/h4-6,8-13,19H,3,7,14H2,1-2H3,(H,31,32)(H,26,27,28)
InChIKeyQXBOJSUJJPTKQP-UHFFFAOYSA-N
XLogP4.74
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid (CID 139219199) is 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid is CCCc1nn(C)c2c(NC(Cc3ccccc3)C(=O)O)nc(-c3ccc(Cl)cc3)nc12.
What is the InChIKey of 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid?
The InChIKey is QXBOJSUJJPTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-3-7-18-20-21(30(2)29-18)23(28-22(27-20)16-10-12-17(25)13-11-16)26-19(24(31)32)14-15-8-5-4-6-9-15/h4-6,8-13,19H,3,7,14H2,1-2H3,(H,31,32)(H,26,27,28).
What are the key properties of 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid?
2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid has a molecular weight of 449.94 g/mol, XLogP of 4.74, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-chlorophenyl)-1-methyl-3-propylpyrazolo[4,5-d]pyrimidin-7-yl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 139219199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).