3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

C17H15FN6O — CID 144832364

IUPAC3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1cc2c(ccn2-c2nn(C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C17H15FN6O/c1-3-6-25-13-8-12-10(7-11(13)18)4-5-24(12)17-14-15(19)20-9-21-16(14)23(2)22-17/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21)
InChIKeyJJTLAVCXPXYFEO-UHFFFAOYSA-N
MW338.35 g/mol
LogP2.59
Rot. Bonds4

About 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 144832364) has the molecular formula C17H15FN6O and a molecular weight of 338.35 g/mol. Its IUPAC name is 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID144832364
Molecular FormulaC17H15FN6O
Molecular Weight338.35 g/mol
Exact Mass338.13
IUPAC Name3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESC=CCOc1cc2c(ccn2-c2nn(C)c3ncnc(N)c23)cc1F
InChIInChI=1S/C17H15FN6O/c1-3-6-25-13-8-12-10(7-11(13)18)4-5-24(12)17-14-15(19)20-9-21-16(14)23(2)22-17/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21)
InChIKeyJJTLAVCXPXYFEO-UHFFFAOYSA-N
XLogP2.59
TPSA83.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 144832364) is 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is C=CCOc1cc2c(ccn2-c2nn(C)c3ncnc(N)c23)cc1F.
What is the InChIKey of 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is JJTLAVCXPXYFEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN6O/c1-3-6-25-13-8-12-10(7-11(13)18)4-5-24(12)17-14-15(19)20-9-21-16(14)23(2)22-17/h3-5,7-9H,1,6H2,2H3,(H2,19,20,21).
What are the key properties of 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine?
3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 338.35 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-6-prop-2-enoxyindol-1-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 144832364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).