3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

C18H22N6O — CID 137048769

IUPAC3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CC=Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)[nH]c1COC
InChIInChI=1S/C18H22N6O/c1-5-6-7-12-8-13(22-14(12)9-25-4)16-15-17(19)20-10-21-18(15)24(23-16)11(2)3/h5-8,10-11,22H,1,9H2,2-4H3,(H2,19,20,21)
InChIKeyJANWQDCPHHUKAF-UHFFFAOYSA-N
MW338.42 g/mol
LogP3.33
Rot. Bonds6

About 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine

3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 137048769) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137048769
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CC=Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)[nH]c1COC
InChIInChI=1S/C18H22N6O/c1-5-6-7-12-8-13(22-14(12)9-25-4)16-15-17(19)20-10-21-18(15)24(23-16)11(2)3/h5-8,10-11,22H,1,9H2,2-4H3,(H2,19,20,21)
InChIKeyJANWQDCPHHUKAF-UHFFFAOYSA-N
XLogP3.33
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine (CID 137048769) is 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is C=CC=Cc1cc(-c2nn(C(C)C)c3ncnc(N)c23)[nH]c1COC.
What is the InChIKey of 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JANWQDCPHHUKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O/c1-5-6-7-12-8-13(22-14(12)9-25-4)16-15-17(19)20-10-21-18(15)24(23-16)11(2)3/h5-8,10-11,22H,1,9H2,2-4H3,(H2,19,20,21).
What are the key properties of 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine?
3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 338.42 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-buta-1,3-dienyl-5-(methoxymethyl)-1H-pyrrol-2-yl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 137048769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).