5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

C23H22F2N6O — CID 122520579

IUPAC5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3F)ccc2[nH]1
InChIInChI=1S/C23H22F2N6O/c1-14-12-17-18(29-14)6-7-19(20(17)24)32-23-21(25)22(27-13-28-23)30-15-2-4-16(5-3-15)31-10-8-26-9-11-31/h2-7,12-13,26,29H,8-11H2,1H3,(H,27,28,30)
InChIKeyYJOFJRSDQZXLNM-UHFFFAOYSA-N
MW436.47 g/mol
LogP4.49
Rot. Bonds5

About 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine

5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (PubChem CID 122520579) has the molecular formula C23H22F2N6O and a molecular weight of 436.47 g/mol. Its IUPAC name is 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
PubChem CID122520579
Molecular FormulaC23H22F2N6O
Molecular Weight436.47 g/mol
Exact Mass436.18
IUPAC Name5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3F)ccc2[nH]1
InChIInChI=1S/C23H22F2N6O/c1-14-12-17-18(29-14)6-7-19(20(17)24)32-23-21(25)22(27-13-28-23)30-15-2-4-16(5-3-15)31-10-8-26-9-11-31/h2-7,12-13,26,29H,8-11H2,1H3,(H,27,28,30)
InChIKeyYJOFJRSDQZXLNM-UHFFFAOYSA-N
XLogP4.49
TPSA78.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The IUPAC name of 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine (CID 122520579) is 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The canonical SMILES for 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cc4)c3F)ccc2[nH]1.
What is the InChIKey of 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
The InChIKey is YJOFJRSDQZXLNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O/c1-14-12-17-18(29-14)6-7-19(20(17)24)32-23-21(25)22(27-13-28-23)30-15-2-4-16(5-3-15)31-10-8-26-9-11-31/h2-7,12-13,26,29H,8-11H2,1H3,(H,27,28,30).
What are the key properties of 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine?
5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine has a molecular weight of 436.47 g/mol, XLogP of 4.49, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 122520579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).