4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile

C26H27FN8O — CID 134575973

IUPAC4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C#N)nc2)CC1
InChIInChI=1S/C26H27FN8O/c1-3-34-8-10-35(11-9-34)15-18-4-7-23(29-14-18)33-25-20(13-28)26(31-16-30-25)36-22-6-5-21-19(24(22)27)12-17(2)32-21/h4-7,12,14,16,32H,3,8-11,15H2,1-2H3,(H,29,30,31,33)
InChIKeyAGKORJUFULSCAH-UHFFFAOYSA-N
MW486.56 g/mol
LogP4.35
Rot. Bonds7

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

4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (PubChem CID 134575973) has the molecular formula C26H27FN8O and a molecular weight of 486.56 g/mol. Its IUPAC name is 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
PubChem CID134575973
Molecular FormulaC26H27FN8O
Molecular Weight486.56 g/mol
Exact Mass486.23
IUPAC Name4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
SMILESCCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C#N)nc2)CC1
InChIInChI=1S/C26H27FN8O/c1-3-34-8-10-35(11-9-34)15-18-4-7-23(29-14-18)33-25-20(13-28)26(31-16-30-25)36-22-6-5-21-19(24(22)27)12-17(2)32-21/h4-7,12,14,16,32H,3,8-11,15H2,1-2H3,(H,29,30,31,33)
InChIKeyAGKORJUFULSCAH-UHFFFAOYSA-N
XLogP4.35
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile (CID 134575973) is 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is CCN1CCN(Cc2ccc(Nc3ncnc(Oc4ccc5[nH]c(C)cc5c4F)c3C#N)nc2)CC1.
What is the InChIKey of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?
The InChIKey is AGKORJUFULSCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O/c1-3-34-8-10-35(11-9-34)15-18-4-7-23(29-14-18)33-25-20(13-28)26(31-16-30-25)36-22-6-5-21-19(24(22)27)12-17(2)32-21/h4-7,12,14,16,32H,3,8-11,15H2,1-2H3,(H,29,30,31,33).
What are the key properties of 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile?
4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile has a molecular weight of 486.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134575973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).