4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile

C24H25FN6O — CID 122520751

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile
SMILESC=C/C=C(\Cc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1C#N)N1CCN(C)CC1
InChIInChI=1S/C24H25FN6O/c1-4-5-17(31-10-8-30(3)9-11-31)13-21-19(14-26)24(28-15-27-21)32-22-7-6-20-18(23(22)25)12-16(2)29-20/h4-7,12,15,29H,1,8-11,13H2,2-3H3/b17-5+
InChIKeyJTABLOQEVQMRTN-YAXRCOADSA-N
MW432.50 g/mol
LogP3.93
Rot. Bonds6

About 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile (PubChem CID 122520751) has the molecular formula C24H25FN6O and a molecular weight of 432.50 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile
PubChem CID122520751
Molecular FormulaC24H25FN6O
Molecular Weight432.50 g/mol
Exact Mass432.21
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile
SMILESC=C/C=C(\Cc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1C#N)N1CCN(C)CC1
InChIInChI=1S/C24H25FN6O/c1-4-5-17(31-10-8-30(3)9-11-31)13-21-19(14-26)24(28-15-27-21)32-22-7-6-20-18(23(22)25)12-16(2)29-20/h4-7,12,15,29H,1,8-11,13H2,2-3H3/b17-5+
InChIKeyJTABLOQEVQMRTN-YAXRCOADSA-N
XLogP3.93
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile (CID 122520751) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile is C=C/C=C(\Cc1ncnc(Oc2ccc3[nH]c(C)cc3c2F)c1C#N)N1CCN(C)CC1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile?
The InChIKey is JTABLOQEVQMRTN-YAXRCOADSA-N. The full InChI is InChI=1S/C24H25FN6O/c1-4-5-17(31-10-8-30(3)9-11-31)13-21-19(14-26)24(28-15-27-21)32-22-7-6-20-18(23(22)25)12-16(2)29-20/h4-7,12,15,29H,1,8-11,13H2,2-3H3/b17-5+.
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile has a molecular weight of 432.50 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(2E)-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).