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

C24H23FN8O — CID 122520503

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)nc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C24H23FN8O/c1-15-11-17-19(30-15)4-5-20(22(17)25)34-24-18(12-26)23(28-14-29-24)31-16-3-6-21(27-13-16)33-9-7-32(2)8-10-33/h3-6,11,13-14,30H,7-10H2,1-2H3,(H,28,29,31)
InChIKeyUVUUVMOINGSNBP-UHFFFAOYSA-N
MW458.50 g/mol
LogP3.96
Rot. Bonds5

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 122520503) has the molecular formula C24H23FN8O and a molecular weight of 458.50 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID122520503
Molecular FormulaC24H23FN8O
Molecular Weight458.50 g/mol
Exact Mass458.20
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)nc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C24H23FN8O/c1-15-11-17-19(30-15)4-5-20(22(17)25)34-24-18(12-26)23(28-14-29-24)31-16-3-6-21(27-13-16)33-9-7-32(2)8-10-33/h3-6,11,13-14,30H,7-10H2,1-2H3,(H,28,29,31)
InChIKeyUVUUVMOINGSNBP-UHFFFAOYSA-N
XLogP3.96
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 122520503) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)nc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is UVUUVMOINGSNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN8O/c1-15-11-17-19(30-15)4-5-20(22(17)25)34-24-18(12-26)23(28-14-29-24)31-16-3-6-21(27-13-16)33-9-7-32(2)8-10-33/h3-6,11,13-14,30H,7-10H2,1-2H3,(H,28,29,31).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 458.50 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).