4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

C26H26F2N8O — CID 122520709

IUPAC4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(cc(C)n5C)c4F)c3C#N)nc2)CC1
InChIInChI=1S/C26H26F2N8O/c1-4-35-7-9-36(10-8-35)17-5-6-22(30-14-17)33-25-19(13-29)26(32-15-31-25)37-21-12-20(27)24-18(23(21)28)11-16(2)34(24)3/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,30,31,32,33)
InChIKeyPCTBAWLIASKHGZ-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.50
Rot. Bonds6

About 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile

4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 122520709) has the molecular formula C26H26F2N8O and a molecular weight of 504.55 g/mol. Its IUPAC name is 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID122520709
Molecular FormulaC26H26F2N8O
Molecular Weight504.55 g/mol
Exact Mass504.22
IUPAC Name4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(cc(C)n5C)c4F)c3C#N)nc2)CC1
InChIInChI=1S/C26H26F2N8O/c1-4-35-7-9-36(10-8-35)17-5-6-22(30-14-17)33-25-19(13-29)26(32-15-31-25)37-21-12-20(27)24-18(23(21)28)11-16(2)34(24)3/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,30,31,32,33)
InChIKeyPCTBAWLIASKHGZ-UHFFFAOYSA-N
XLogP4.50
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

CID 943137
CID 943137
CID 16066844
CID 16066844
CID 23646047
CID 23646047
CID 23646048
CID 23646048
CID 23646049
CID 23646049
CID 23646051
CID 23646051
CID 23646052
CID 23646052
CID 23646053
CID 23646053
CID 23646054
CID 23646054
CID 23646055
CID 23646055
CID 23646056
CID 23646056
CID 23646057
CID 23646057

Frequently Asked Questions

What is the IUPAC name of 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 122520709) is 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is CCN1CCN(c2ccc(Nc3ncnc(Oc4cc(F)c5c(cc(C)n5C)c4F)c3C#N)nc2)CC1.
What is the InChIKey of 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PCTBAWLIASKHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O/c1-4-35-7-9-36(10-8-35)17-5-6-22(30-14-17)33-25-19(13-29)26(32-15-31-25)37-21-12-20(27)24-18(23(21)28)11-16(2)34(24)3/h5-6,11-12,14-15H,4,7-10H2,1-3H3,(H,30,31,32,33).
What are the key properties of 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 504.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 122520709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).