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

C25H25FN8O2 — CID 90431549

IUPAC6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H25FN8O2/c1-15-12-16-17(27-15)5-6-20(24(16)26)36-23-14-21(29-25(30-23)34-9-7-33(2)8-10-34)28-22-13-18(31-32-22)19-4-3-11-35-19/h3-6,11-14,27H,7-10H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyWLAWGUSEDIHCKY-UHFFFAOYSA-N
MW488.53 g/mol
LogP4.68
Rot. Bonds6

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

6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 90431549) has the molecular formula C25H25FN8O2 and a molecular weight of 488.53 g/mol. Its IUPAC name is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID90431549
Molecular FormulaC25H25FN8O2
Molecular Weight488.53 g/mol
Exact Mass488.21
IUPAC Name6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1
InChIInChI=1S/C25H25FN8O2/c1-15-12-16-17(27-15)5-6-20(24(16)26)36-23-14-21(29-25(30-23)34-9-7-33(2)8-10-34)28-22-13-18(31-32-22)19-4-3-11-35-19/h3-6,11-14,27H,7-10H2,1-2H3,(H2,28,29,30,31,32)
InChIKeyWLAWGUSEDIHCKY-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 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 90431549) is 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is Cc1cc2c(F)c(Oc3cc(Nc4cc(-c5ccco5)[nH]n4)nc(N4CCN(C)CC4)n3)ccc2[nH]1.
What is the InChIKey of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is WLAWGUSEDIHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN8O2/c1-15-12-16-17(27-15)5-6-20(24(16)26)36-23-14-21(29-25(30-23)34-9-7-33(2)8-10-34)28-22-13-18(31-32-22)19-4-3-11-35-19/h3-6,11-14,27H,7-10H2,1-2H3,(H2,28,29,30,31,32).
What are the key properties of 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(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 6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 90431549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).