6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine

C22H27FN6O2 — CID 44512175

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCCCC3)ccc2[nH]1
InChIInChI=1S/C22H27FN6O2/c1-15-12-16-18(28-15)6-7-19(20(16)23)31-22-17(21(24)25-14-26-22)13-27-30-11-5-10-29-8-3-2-4-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,24,25,26)/b27-13+
InChIKeyQADLZNLIKZMUHL-UVHMKAGCSA-N
MW426.50 g/mol
LogP4.01
Rot. Bonds8

About 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine (PubChem CID 44512175) has the molecular formula C22H27FN6O2 and a molecular weight of 426.50 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
PubChem CID44512175
Molecular FormulaC22H27FN6O2
Molecular Weight426.50 g/mol
Exact Mass426.22
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCCCC3)ccc2[nH]1
InChIInChI=1S/C22H27FN6O2/c1-15-12-16-18(28-15)6-7-19(20(16)23)31-22-17(21(24)25-14-26-22)13-27-30-11-5-10-29-8-3-2-4-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,24,25,26)/b27-13+
InChIKeyQADLZNLIKZMUHL-UVHMKAGCSA-N
XLogP4.01
TPSA101.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.01
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)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine (CID 44512175) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCN3CCCCC3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is QADLZNLIKZMUHL-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H27FN6O2/c1-15-12-16-18(28-15)6-7-19(20(16)23)31-22-17(21(24)25-14-26-22)13-27-30-11-5-10-29-8-3-2-4-9-29/h6-7,12-14,28H,2-5,8-11H2,1H3,(H2,24,25,26)/b27-13+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 426.50 g/mol, XLogP of 4.01, 8 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)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 44512175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).