4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

C27H26FN7O2 — CID 122520868

IUPAC4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc21
InChIInChI=1S/C27H26FN7O2/c1-17-14-21-23(35(17)18(2)36)8-9-24(25(21)28)37-27-22(15-29)26(30-16-31-27)32-19-4-6-20(7-5-19)34-12-10-33(3)11-13-34/h4-9,14,16H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyLPHYBFNQFSSVMY-UHFFFAOYSA-N
MW499.55 g/mol
LogP4.70
Rot. Bonds5

About 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 122520868) has the molecular formula C27H26FN7O2 and a molecular weight of 499.55 g/mol. Its IUPAC name is 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID122520868
Molecular FormulaC27H26FN7O2
Molecular Weight499.55 g/mol
Exact Mass499.21
IUPAC Name4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc21
InChIInChI=1S/C27H26FN7O2/c1-17-14-21-23(35(17)18(2)36)8-9-24(25(21)28)37-27-22(15-29)26(30-16-31-27)32-19-4-6-20(7-5-19)34-12-10-33(3)11-13-34/h4-9,14,16H,10-13H2,1-3H3,(H,30,31,32)
InChIKeyLPHYBFNQFSSVMY-UHFFFAOYSA-N
XLogP4.70
TPSA99.31 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[4-fluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]ethanone
CID 134573342
cyclopropyl-[4-fluoro-5-[5-isocyano-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone
CID 140890835
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
4-[4-(4-acetylpiperazin-1-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile;(2Z,3E)-2,3-bis(1-fluoroethylidene)-5-methyl-1H-pyrrole;N-methylacetamide
CID 145145247
4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
CID 134576032
6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-N-[4-(4-ethylpiperazin-1-yl)phenyl]-5-fluoropyrimidin-4-amine;6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine;6-(4,7-difluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;6-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-5-fluoro-N-(4-piperazin-1-ylphenyl)pyrimidin-4-amine;1-[5-[6-[4-(4-ethylpiperazin-1-yl)anilino]-5-fluoropyrimidin-4-yl]oxy-4,7-difluoro-2-methylindol-1-yl]ethanone
CID 160892056
cyclopropyl-[4-fluoro-5-[5-fluoro-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone;cyclopropyl-[4-fluoro-5-[5-fluoro-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]methanone;1-[4-fluoro-5-[5-fluoro-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one
CID 160901553
4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(1-oxo-1,2-thiazolidin-2-yl)anilino]pyrimidine-5-carbonitrile
CID 138613851
1-[4-[4-[[5-fluoro-6-[(4-fluoro-2-methyl-1H-inden-5-yl)oxy]pyrimidin-4-yl]amino]phenyl]piperazin-1-yl]ethanone
CID 159071203
4-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
CID 122519507
4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 122520735
4-[(2E)-1-amino-2-(4-methylpiperazin-1-yl)penta-2,4-dienyl]-6-(4-fluoro-1,2-dimethylindol-5-yl)oxypyrimidine-5-carbonitrile
CID 122520626

Frequently Asked Questions

What is the IUPAC name of 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (CID 122520868) is 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is CC(=O)n1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc21.
What is the InChIKey of 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is LPHYBFNQFSSVMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN7O2/c1-17-14-21-23(35(17)18(2)36)8-9-24(25(21)28)37-27-22(15-29)26(30-16-31-27)32-19-4-6-20(7-5-19)34-12-10-33(3)11-13-34/h4-9,14,16H,10-13H2,1-3H3,(H,30,31,32).
What are the key properties of 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 499.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).