4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile

C21H14FN7O2 — CID 122520490

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3C#N)ccc2[nH]1
InChIInChI=1S/C21H14FN7O2/c1-11-7-12-14(26-11)4-5-17(19(12)22)31-21-13(9-23)20(24-10-25-21)27-18-8-15(28-29-18)16-3-2-6-30-16/h2-8,10,26H,1H3,(H2,24,25,27,28,29)
InChIKeyDZDQUHUTLWBTPE-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.80
Rot. Bonds5

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 122520490) has the molecular formula C21H14FN7O2 and a molecular weight of 415.39 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile
PubChem CID122520490
Molecular FormulaC21H14FN7O2
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3C#N)ccc2[nH]1
InChIInChI=1S/C21H14FN7O2/c1-11-7-12-14(26-11)4-5-17(19(12)22)31-21-13(9-23)20(24-10-25-21)27-18-8-15(28-29-18)16-3-2-6-30-16/h2-8,10,26H,1H3,(H2,24,25,27,28,29)
InChIKeyDZDQUHUTLWBTPE-UHFFFAOYSA-N
XLogP4.80
TPSA128.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile (CID 122520490) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4cc(-c5ccco5)[nH]n4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is DZDQUHUTLWBTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN7O2/c1-11-7-12-14(26-11)4-5-17(19(12)22)31-21-13(9-23)20(24-10-25-21)27-18-8-15(28-29-18)16-3-2-6-30-16/h2-8,10,26H,1H3,(H2,24,25,27,28,29).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 415.39 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(furan-2-yl)-1H-pyrazol-3-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).