1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

C26H31N7 — CID 156634805

IUPAC1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCCc3ccccc3)nc(/C=C/c3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C26H31N7/c1-6-10-22-24-25(33(5)32-22)26(27-16-15-20-11-8-7-9-12-20)31-23(30-24)14-13-21-19(4)28-17(2)18(3)29-21/h7-9,11-14H,6,10,15-16H2,1-5H3,(H,27,30,31)/b14-13+
InChIKeyLPRYRKPTBWXEDB-BUHFOSPRSA-N
MW441.58 g/mol
LogP4.86
Rot. Bonds8

About 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine

1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 156634805) has the molecular formula C26H31N7 and a molecular weight of 441.58 g/mol. Its IUPAC name is 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID156634805
Molecular FormulaC26H31N7
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC Name1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCCc3ccccc3)nc(/C=C/c3nc(C)c(C)nc3C)nc12
InChIInChI=1S/C26H31N7/c1-6-10-22-24-25(33(5)32-22)26(27-16-15-20-11-8-7-9-12-20)31-23(30-24)14-13-21-19(4)28-17(2)18(3)29-21/h7-9,11-14H,6,10,15-16H2,1-5H3,(H,27,30,31)/b14-13+
InChIKeyLPRYRKPTBWXEDB-BUHFOSPRSA-N
XLogP4.86
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine (CID 156634805) is 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCCc3ccccc3)nc(/C=C/c3nc(C)c(C)nc3C)nc12.
What is the InChIKey of 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is LPRYRKPTBWXEDB-BUHFOSPRSA-N. The full InChI is InChI=1S/C26H31N7/c1-6-10-22-24-25(33(5)32-22)26(27-16-15-20-11-8-7-9-12-20)31-23(30-24)14-13-21-19(4)28-17(2)18(3)29-21/h7-9,11-14H,6,10,15-16H2,1-5H3,(H,27,30,31)/b14-13+.
What are the key properties of 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine?
1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 441.58 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(2-phenylethyl)-3-propyl-5-[(E)-2-(3,5,6-trimethylpyrazin-2-yl)ethenyl]pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 156634805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).