6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine

C20H13F3N6O2 — CID 122521011

IUPAC6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C20H13F3N6O2/c1-9-5-10-16(22)14(6-11(21)18(10)26-9)31-20-17(23)19(24-8-25-20)27-15-7-12(28-29-15)13-3-2-4-30-13/h2-8,26H,1H3,(H2,24,25,27,28,29)
InChIKeyPLCVXHAEMFXQJS-UHFFFAOYSA-N
MW426.36 g/mol
LogP5.20
Rot. Bonds5

About 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine

6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine (PubChem CID 122521011) has the molecular formula C20H13F3N6O2 and a molecular weight of 426.36 g/mol. Its IUPAC name is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine
PubChem CID122521011
Molecular FormulaC20H13F3N6O2
Molecular Weight426.36 g/mol
Exact Mass426.11
IUPAC Name6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3F)cc(F)c2[nH]1
InChIInChI=1S/C20H13F3N6O2/c1-9-5-10-16(22)14(6-11(21)18(10)26-9)31-20-17(23)19(24-8-25-20)27-15-7-12(28-29-15)13-3-2-4-30-13/h2-8,26H,1H3,(H2,24,25,27,28,29)
InChIKeyPLCVXHAEMFXQJS-UHFFFAOYSA-N
XLogP5.20
TPSA104.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.36
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine?
The IUPAC name of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine (CID 122521011) is 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine?
The canonical SMILES for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3F)cc(F)c2[nH]1.
What is the InChIKey of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine?
The InChIKey is PLCVXHAEMFXQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N6O2/c1-9-5-10-16(22)14(6-11(21)18(10)26-9)31-20-17(23)19(24-8-25-20)27-15-7-12(28-29-15)13-3-2-4-30-13/h2-8,26H,1H3,(H2,24,25,27,28,29).
What are the key properties of 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine?
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine has a molecular weight of 426.36 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-5-fluoro-N-[5-(furan-2-yl)-1H-pyrazol-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 122521011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).