4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile

C25H24F2N8O — CID 134576004

IUPAC4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCCn1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)cc(F)c21
InChIInChI=1S/C25H24F2N8O/c1-3-35-15(2)10-17-22(27)20(11-19(26)23(17)35)36-25-18(12-28)24(31-14-32-25)33-21-5-4-16(13-30-21)34-8-6-29-7-9-34/h4-5,10-11,13-14,29H,3,6-9H2,1-2H3,(H,30,31,32,33)
InChIKeyZTWIQSGIGVCQDS-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.25
Rot. Bonds6

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

4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (PubChem CID 134576004) has the molecular formula C25H24F2N8O and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
PubChem CID134576004
Molecular FormulaC25H24F2N8O
Molecular Weight490.52 g/mol
Exact Mass490.20
IUPAC Name4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
SMILESCCn1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)cc(F)c21
InChIInChI=1S/C25H24F2N8O/c1-3-35-15(2)10-17-22(27)20(11-19(26)23(17)35)36-25-18(12-28)24(31-14-32-25)33-21-5-4-16(13-30-21)34-8-6-29-7-9-34/h4-5,10-11,13-14,29H,3,6-9H2,1-2H3,(H,30,31,32,33)
InChIKeyZTWIQSGIGVCQDS-UHFFFAOYSA-N
XLogP4.25
TPSA103.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 122520735
1-[4,7-difluoro-5-[5-isocyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-2-methylindol-1-yl]propan-1-one
CID 140890821
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-1,2-dimethylindol-5-yl)oxy-5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
CID 134573380
6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
CID 134573335
6-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-methylpyrimidin-4-amine
CID 134573367
N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidin-4-amine;5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine;5-fluoro-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxy-N-(5-piperazin-1-yl-2-pyridinyl)pyrimidin-4-amine
CID 158549998
4-[[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carbonitrile
CID 134575973
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
CID 157116251
N-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-5-yl]formamide
CID 134573327
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

Frequently Asked Questions

What is the IUPAC name of 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile (CID 134576004) is 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is CCn1c(C)cc2c(F)c(Oc3ncnc(Nc4ccc(N5CCNCC5)cn4)c3C#N)cc(F)c21.
What is the InChIKey of 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
The InChIKey is ZTWIQSGIGVCQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N8O/c1-3-35-15(2)10-17-22(27)20(11-19(26)23(17)35)36-25-18(12-28)24(31-14-32-25)33-21-5-4-16(13-30-21)34-8-6-29-7-9-34/h4-5,10-11,13-14,29H,3,6-9H2,1-2H3,(H,30,31,32,33).
What are the key properties of 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile?
4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile has a molecular weight of 490.52 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 134576004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).