methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate

C22H27N5O2 — CID 71289180

IUPACmethyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
SMILESCCCNc1ncc2c(-c3ccc(C(=O)OC)cc3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C22H27N5O2/c1-3-13-23-22-24-14-18-19(15-9-11-16(12-10-15)21(28)29-2)26-27(20(18)25-22)17-7-5-4-6-8-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,25)
InChIKeyLKOOYUVLKUOYAQ-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.61
Rot. Bonds6

About methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate

methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate (PubChem CID 71289180) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
PubChem CID71289180
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Namemethyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate
SMILESCCCNc1ncc2c(-c3ccc(C(=O)OC)cc3)nn(C3CCCCC3)c2n1
InChIInChI=1S/C22H27N5O2/c1-3-13-23-22-24-14-18-19(15-9-11-16(12-10-15)21(28)29-2)26-27(20(18)25-22)17-7-5-4-6-8-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,25)
InChIKeyLKOOYUVLKUOYAQ-UHFFFAOYSA-N
XLogP4.61
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate?
The IUPAC name of methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate (CID 71289180) is methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate is CCCNc1ncc2c(-c3ccc(C(=O)OC)cc3)nn(C3CCCCC3)c2n1.
What is the InChIKey of methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate?
The InChIKey is LKOOYUVLKUOYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-3-13-23-22-24-14-18-19(15-9-11-16(12-10-15)21(28)29-2)26-27(20(18)25-22)17-7-5-4-6-8-17/h9-12,14,17H,3-8,13H2,1-2H3,(H,23,24,25).
What are the key properties of methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate?
methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate has a molecular weight of 393.49 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-cyclohexyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzoate is sourced from PubChem (CID 71289180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).