4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

C27H27F2N7O2 — CID 122520829

IUPAC4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCC(=O)N1C(C)=CC2=C(F)C(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)=CC(F)C21
InChIInChI=1S/C27H27F2N7O2/c1-16-12-20-24(29)23(13-22(28)25(20)36(16)17(2)37)38-27-21(14-30)26(31-15-32-27)33-18-4-6-19(7-5-18)35-10-8-34(3)9-11-35/h4-7,12-13,15,22,25H,8-11H2,1-3H3,(H,31,32,33)
InChIKeyWMSRCFDOWIGXNK-UHFFFAOYSA-N
MW519.56 g/mol
LogP3.82
Rot. Bonds5

About 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 122520829) has the molecular formula C27H27F2N7O2 and a molecular weight of 519.56 g/mol. Its IUPAC name is 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID122520829
Molecular FormulaC27H27F2N7O2
Molecular Weight519.56 g/mol
Exact Mass519.22
IUPAC Name4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCC(=O)N1C(C)=CC2=C(F)C(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)=CC(F)C21
InChIInChI=1S/C27H27F2N7O2/c1-16-12-20-24(29)23(13-22(28)25(20)36(16)17(2)37)38-27-21(14-30)26(31-15-32-27)33-18-4-6-19(7-5-18)35-10-8-34(3)9-11-35/h4-7,12-13,15,22,25H,8-11H2,1-3H3,(H,31,32,33)
InChIKeyWMSRCFDOWIGXNK-UHFFFAOYSA-N
XLogP3.82
TPSA97.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.56
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (CID 122520829) is 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is CC(=O)N1C(C)=CC2=C(F)C(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)=CC(F)C21.
What is the InChIKey of 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is WMSRCFDOWIGXNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N7O2/c1-16-12-20-24(29)23(13-22(28)25(20)36(16)17(2)37)38-27-21(14-30)26(31-15-32-27)33-18-4-6-19(7-5-18)35-10-8-34(3)9-11-35/h4-7,12-13,15,22,25H,8-11H2,1-3H3,(H,31,32,33).
What are the key properties of 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 519.56 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-acetyl-4,7-difluoro-2-methyl-7,7a-dihydroindol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).