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

C20H23FN6O2 — CID 23646061

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCCC3)ccc2[nH]1
InChIInChI=1S/C20H23FN6O2/c1-13-10-14-16(26-13)4-5-17(18(14)21)29-20-15(19(22)23-12-24-20)11-25-28-9-8-27-6-2-3-7-27/h4-5,10-12,26H,2-3,6-9H2,1H3,(H2,22,23,24)/b25-11+
InChIKeyMZTHJVRBJXDKKL-OPEKNORGSA-N
MW398.44 g/mol
LogP3.23
Rot. Bonds7

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

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine (PubChem CID 23646061) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine
PubChem CID23646061
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCCC3)ccc2[nH]1
InChIInChI=1S/C20H23FN6O2/c1-13-10-14-16(26-13)4-5-17(18(14)21)29-20-15(19(22)23-12-24-20)11-25-28-9-8-27-6-2-3-7-27/h4-5,10-12,26H,2-3,6-9H2,1H3,(H2,22,23,24)/b25-11+
InChIKeyMZTHJVRBJXDKKL-OPEKNORGSA-N
XLogP3.23
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

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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)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine (CID 23646061) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCN3CCCC3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is MZTHJVRBJXDKKL-OPEKNORGSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-13-10-14-16(26-13)4-5-17(18(14)21)29-20-15(19(22)23-12-24-20)11-25-28-9-8-27-6-2-3-7-27/h4-5,10-12,26H,2-3,6-9H2,1H3,(H2,22,23,24)/b25-11+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 398.44 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-2-pyrrolidin-1-ylethoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 23646061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).