4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile

C25H24FN7O — CID 122519334

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C25H24FN7O/c1-16-12-19-21(31-16)6-7-22(23(19)26)34-25-20(13-27)24(29-15-30-25)32-18-4-2-17(3-5-18)14-33-10-8-28-9-11-33/h2-7,12,15,28,31H,8-11,14H2,1H3,(H,29,30,32)
InChIKeyPIXFGOAMYWUFOB-UHFFFAOYSA-N
MW457.51 g/mol
LogP4.22
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile (PubChem CID 122519334) has the molecular formula C25H24FN7O and a molecular weight of 457.51 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
PubChem CID122519334
Molecular FormulaC25H24FN7O
Molecular Weight457.51 g/mol
Exact Mass457.20
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C25H24FN7O/c1-16-12-19-21(31-16)6-7-22(23(19)26)34-25-20(13-27)24(29-15-30-25)32-18-4-2-17(3-5-18)14-33-10-8-28-9-11-33/h2-7,12,15,28,31H,8-11,14H2,1H3,(H,29,30,32)
InChIKeyPIXFGOAMYWUFOB-UHFFFAOYSA-N
XLogP4.22
TPSA101.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 54.22
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-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile (CID 122519334) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(CN5CCNCC5)cc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is PIXFGOAMYWUFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN7O/c1-16-12-19-21(31-16)6-7-22(23(19)26)34-25-20(13-27)24(29-15-30-25)32-18-4-2-17(3-5-18)14-33-10-8-28-9-11-33/h2-7,12,15,28,31H,8-11,14H2,1H3,(H,29,30,32).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 457.51 g/mol, XLogP of 4.22, 6 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-[4-(piperazin-1-ylmethyl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122519334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).