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

C22H27FN6O3 — CID 44512243

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C22H27FN6O3/c1-15-12-16-18(28-15)4-5-19(20(16)23)32-22-17(21(24)25-14-26-22)13-27-31-9-3-2-6-29-7-10-30-11-8-29/h4-5,12-14,28H,2-3,6-11H2,1H3,(H2,24,25,26)/b27-13+
InChIKeyMEQOQZJIBCJDKC-UVHMKAGCSA-N
MW442.50 g/mol
LogP3.24
Rot. Bonds9

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

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine (PubChem CID 44512243) has the molecular formula C22H27FN6O3 and a molecular weight of 442.50 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine
PubChem CID44512243
Molecular FormulaC22H27FN6O3
Molecular Weight442.50 g/mol
Exact Mass442.21
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCN3CCOCC3)ccc2[nH]1
InChIInChI=1S/C22H27FN6O3/c1-15-12-16-18(28-15)4-5-19(20(16)23)32-22-17(21(24)25-14-26-22)13-27-31-9-3-2-6-29-7-10-30-11-8-29/h4-5,12-14,28H,2-3,6-11H2,1H3,(H2,24,25,26)/b27-13+
InChIKeyMEQOQZJIBCJDKC-UVHMKAGCSA-N
XLogP3.24
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.50
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine (CID 44512243) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(N)c3/C=N/OCCCCN3CCOCC3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine?
The InChIKey is MEQOQZJIBCJDKC-UVHMKAGCSA-N. The full InChI is InChI=1S/C22H27FN6O3/c1-15-12-16-18(28-15)4-5-19(20(16)23)32-22-17(21(24)25-14-26-22)13-27-31-9-3-2-6-29-7-10-30-11-8-29/h4-5,12-14,28H,2-3,6-11H2,1H3,(H2,24,25,26)/b27-13+.
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine has a molecular weight of 442.50 g/mol, XLogP of 3.24, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-4-morpholin-4-ylbutoxyiminomethyl]pyrimidin-4-amine is sourced from PubChem (CID 44512243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).