4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

C26H28FN5O3 — CID 59823290

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H28FN5O3/c1-18-16-21-22(29-18)6-7-23(25(21)27)35-24-8-9-28-26(31-24)30-19-4-2-5-20(17-19)34-13-3-10-32-11-14-33-15-12-32/h2,4-9,16-17,29H,3,10-15H2,1H3,(H,28,30,31)
InChIKeyAKNIHORXQRJESG-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.04
Rot. Bonds9

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 59823290) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID59823290
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESCc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2[nH]1
InChIInChI=1S/C26H28FN5O3/c1-18-16-21-22(29-18)6-7-23(25(21)27)35-24-8-9-28-26(31-24)30-19-4-2-5-20(17-19)34-13-3-10-32-11-14-33-15-12-32/h2,4-9,16-17,29H,3,10-15H2,1H3,(H,28,30,31)
InChIKeyAKNIHORXQRJESG-UHFFFAOYSA-N
XLogP5.04
TPSA84.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 59823290) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is Cc1cc2c(F)c(Oc3ccnc(Nc4cccc(OCCCN5CCOCC5)c4)n3)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is AKNIHORXQRJESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-18-16-21-22(29-18)6-7-23(25(21)27)35-24-8-9-28-26(31-24)30-19-4-2-5-20(17-19)34-13-3-10-32-11-14-33-15-12-32/h2,4-9,16-17,29H,3,10-15H2,1H3,(H,28,30,31).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 477.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[3-(3-morpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 59823290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).