6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine

C17H14FN5O2 — CID 23646056

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine
SMILESC#CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C17H14FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h1,4-5,7-9,23H,6H2,2H3,(H2,19,20,21)/b22-8+
InChIKeyYPBYJHBNWKCCFK-GZIVZEMBSA-N
MW339.33 g/mol
LogP2.76
Rot. Bonds5

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine (PubChem CID 23646056) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine
PubChem CID23646056
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine
SMILESC#CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F
InChIInChI=1S/C17H14FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h1,4-5,7-9,23H,6H2,2H3,(H2,19,20,21)/b22-8+
InChIKeyYPBYJHBNWKCCFK-GZIVZEMBSA-N
XLogP2.76
TPSA98.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine (CID 23646056) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine is C#CCO/N=C/c1c(N)ncnc1Oc1ccc2[nH]c(C)cc2c1F.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is YPBYJHBNWKCCFK-GZIVZEMBSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-3-6-24-22-8-12-16(19)20-9-21-17(12)25-14-5-4-13-11(15(14)18)7-10(2)23-13/h1,4-5,7-9,23H,6H2,2H3,(H2,19,20,21)/b22-8+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 339.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 23646056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).