2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C25H25FN8O2 — CID 118446546

IUPAC2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2cc(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)c(F)cc2[nH]1
InChIInChI=1S/C25H25FN8O2/c1-15-10-16-11-21(17(26)12-18(16)27-15)36-25-29-22(14-24(30-25)34-7-5-33(2)6-8-34)28-23-13-19(31-32-23)20-4-3-9-35-20/h3-4,9-14,27H,5-8H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyDZEXGJRJLRBYAF-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.68
Rot. Bonds6

About 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine

2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 118446546) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID118446546
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2cc(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)c(F)cc2[nH]1
InChIInChI=1S/C25H25FN8O2/c1-15-10-16-11-21(17(26)12-18(16)27-15)36-25-29-22(14-24(30-25)34-7-5-33(2)6-8-34)28-23-13-19(31-32-23)20-4-3-9-35-20/h3-4,9-14,27H,5-8H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyDZEXGJRJLRBYAF-UHFFFAOYSA-N
XLogP4.68
TPSA111.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.53
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 118446546) is 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2cc(Oc3nc(Nc4cc(-c5ccco5)[nH]n4)cc(N4CCN(C)CC4)n3)c(F)cc2[nH]1.
What is the InChIKey of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is DZEXGJRJLRBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-15-10-16-11-21(17(26)12-18(16)27-15)36-25-29-22(14-24(30-25)34-7-5-33(2)6-8-34)28-23-13-19(31-32-23)20-4-3-9-35-20/h3-4,9-14,27H,5-8H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 488.53 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 118446546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).