(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid

C22H20BrN5O2S — CID 121305819

IUPAC(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
SMILESCSc1nc(N(C(=O)O)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H20BrN5O2S/c1-14(15-7-4-3-5-8-15)13-27-19-18(12-24-27)20(26-21(25-19)31-2)28(22(29)30)17-10-6-9-16(23)11-17/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyWAEZLLHCVUCCMF-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.93
Rot. Bonds6

About (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid

(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid (PubChem CID 121305819) has the molecular formula C22H20BrN5O2S and a molecular weight of 498.41 g/mol. Its IUPAC name is (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid.

Molecular Properties

Compound Name(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
PubChem CID121305819
Molecular FormulaC22H20BrN5O2S
Molecular Weight498.41 g/mol
Exact Mass497.05
IUPAC Name(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid
SMILESCSc1nc(N(C(=O)O)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIInChI=1S/C22H20BrN5O2S/c1-14(15-7-4-3-5-8-15)13-27-19-18(12-24-27)20(26-21(25-19)31-2)28(22(29)30)17-10-6-9-16(23)11-17/h3-12,14H,13H2,1-2H3,(H,29,30)
InChIKeyWAEZLLHCVUCCMF-UHFFFAOYSA-N
XLogP5.93
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The IUPAC name of (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid (CID 121305819) is (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid.
What is the SMILES notation for (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The canonical SMILES for (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid is CSc1nc(N(C(=O)O)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1.
What is the InChIKey of (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
The InChIKey is WAEZLLHCVUCCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O2S/c1-14(15-7-4-3-5-8-15)13-27-19-18(12-24-27)20(26-21(25-19)31-2)28(22(29)30)17-10-6-9-16(23)11-17/h3-12,14H,13H2,1-2H3,(H,29,30).
What are the key properties of (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid?
(3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid has a molecular weight of 498.41 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromophenyl)-[6-methylsulfanyl-1-(2-phenylpropyl)pyrazolo[5,4-d]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 121305819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).