5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine

C21H22N6O — CID 172839638

IUPAC5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccncc3)nc(/C=C/c3ccco3)nc12
InChIInChI=1S/C21H22N6O/c1-3-5-17-19-20(27(2)26-17)21(23-14-15-9-11-22-12-10-15)25-18(24-19)8-7-16-6-4-13-28-16/h4,6-13H,3,5,14H2,1-2H3,(H,23,24,25)/b8-7+
InChIKeyWPUFCFZSHZNHOU-BQYQJAHWSA-N
MW374.45 g/mol
LogP4.09
Rot. Bonds7

About 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine

5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 172839638) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID172839638
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCCCc1nn(C)c2c(NCc3ccncc3)nc(/C=C/c3ccco3)nc12
InChIInChI=1S/C21H22N6O/c1-3-5-17-19-20(27(2)26-17)21(23-14-15-9-11-22-12-10-15)25-18(24-19)8-7-16-6-4-13-28-16/h4,6-13H,3,5,14H2,1-2H3,(H,23,24,25)/b8-7+
InChIKeyWPUFCFZSHZNHOU-BQYQJAHWSA-N
XLogP4.09
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 172839638) is 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine is CCCc1nn(C)c2c(NCc3ccncc3)nc(/C=C/c3ccco3)nc12.
What is the InChIKey of 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is WPUFCFZSHZNHOU-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H22N6O/c1-3-5-17-19-20(27(2)26-17)21(23-14-15-9-11-22-12-10-15)25-18(24-19)8-7-16-6-4-13-28-16/h4,6-13H,3,5,14H2,1-2H3,(H,23,24,25)/b8-7+.
What are the key properties of 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine?
5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 374.45 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(furan-2-yl)ethenyl]-1-methyl-3-propyl-N-(pyridin-4-ylmethyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 172839638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).