3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine

C23H26FN7O2 — CID 90147239

IUPAC3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
SMILESCCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3)n2)on1
InChIInChI=1S/C23H26FN7O2/c1-4-16-11-21(33-29-16)26-19-13-20(31-7-5-30(3)6-8-31)28-23(27-19)32-17-10-15-9-14(2)25-22(15)18(24)12-17/h9-13,25H,4-8H2,1-3H3,(H,26,27,28)
InChIKeyBDKLNWHYMIZVFE-UHFFFAOYSA-N
MW451.51 g/mol
LogP4.24
Rot. Bonds6

About 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine

3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine (PubChem CID 90147239) has the molecular formula C23H26FN7O2 and a molecular weight of 451.51 g/mol. Its IUPAC name is 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine.

Molecular Properties

Compound Name3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
PubChem CID90147239
Molecular FormulaC23H26FN7O2
Molecular Weight451.51 g/mol
Exact Mass451.21
IUPAC Name3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine
SMILESCCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3)n2)on1
InChIInChI=1S/C23H26FN7O2/c1-4-16-11-21(33-29-16)26-19-13-20(31-7-5-30(3)6-8-31)28-23(27-19)32-17-10-15-9-14(2)25-22(15)18(24)12-17/h9-13,25H,4-8H2,1-3H3,(H,26,27,28)
InChIKeyBDKLNWHYMIZVFE-UHFFFAOYSA-N
XLogP4.24
TPSA95.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine?
The IUPAC name of 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine (CID 90147239) is 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine.
What is the SMILES notation for 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine?
The canonical SMILES for 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine is CCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cc(F)c4[nH]c(C)cc4c3)n2)on1.
What is the InChIKey of 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine?
The InChIKey is BDKLNWHYMIZVFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN7O2/c1-4-16-11-21(33-29-16)26-19-13-20(31-7-5-30(3)6-8-31)28-23(27-19)32-17-10-15-9-14(2)25-22(15)18(24)12-17/h9-13,25H,4-8H2,1-3H3,(H,26,27,28).
What are the key properties of 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine?
3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine has a molecular weight of 451.51 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-N-[2-[(7-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,2-oxazol-5-amine is sourced from PubChem (CID 90147239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).