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

C26H24FN7O2 — CID 122519397

IUPAC4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C26H24FN7O2/c1-16-13-19-21(31-16)7-8-22(23(19)27)36-25-20(14-28)24(29-15-30-25)32-18-5-3-17(4-6-18)26(35)34-11-9-33(2)10-12-34/h3-8,13,15,31H,9-12H2,1-2H3,(H,29,30,32)
InChIKeyPDFWKIYXMIIZRA-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.20
Rot. Bonds5

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

4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile (PubChem CID 122519397) has the molecular formula C26H24FN7O2 and a molecular weight of 485.52 g/mol. Its IUPAC name is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
PubChem CID122519397
Molecular FormulaC26H24FN7O2
Molecular Weight485.52 g/mol
Exact Mass485.20
IUPAC Name4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C26H24FN7O2/c1-16-13-19-21(31-16)7-8-22(23(19)27)36-25-20(14-28)24(29-15-30-25)32-18-5-3-17(4-6-18)26(35)34-11-9-33(2)10-12-34/h3-8,13,15,31H,9-12H2,1-2H3,(H,29,30,32)
InChIKeyPDFWKIYXMIIZRA-UHFFFAOYSA-N
XLogP4.20
TPSA110.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
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-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile (CID 122519397) is 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3ncnc(Nc4ccc(C(=O)N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is PDFWKIYXMIIZRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O2/c1-16-13-19-21(31-16)7-8-22(23(19)27)36-25-20(14-28)24(29-15-30-25)32-18-5-3-17(4-6-18)26(35)34-11-9-33(2)10-12-34/h3-8,13,15,31H,9-12H2,1-2H3,(H,29,30,32).
What are the key properties of 4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile?
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 485.52 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 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-(4-methylpiperazine-1-carbonyl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122519397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).