4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile

C28H31FN8O — CID 134576032

IUPAC4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(cc(C)n5C(C)C)c4F)c3C#N)nc2)CC1
InChIInChI=1S/C28H31FN8O/c1-5-35-10-12-36(13-11-35)20-6-9-25(31-16-20)34-27-22(15-30)28(33-17-32-27)38-24-8-7-23-21(26(24)29)14-19(4)37(23)18(2)3/h6-9,14,16-18H,5,10-13H2,1-4H3,(H,31,32,33,34)
InChIKeyFNKXAUNLSHTNFY-UHFFFAOYSA-N
MW514.61 g/mol
LogP5.40
Rot. Bonds7

About 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile

4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile (PubChem CID 134576032) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
PubChem CID134576032
Molecular FormulaC28H31FN8O
Molecular Weight514.61 g/mol
Exact Mass514.26
IUPAC Name4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile
SMILESCCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(cc(C)n5C(C)C)c4F)c3C#N)nc2)CC1
InChIInChI=1S/C28H31FN8O/c1-5-35-10-12-36(13-11-35)20-6-9-25(31-16-20)34-27-22(15-30)28(33-17-32-27)38-24-8-7-23-21(26(24)29)14-19(4)37(23)18(2)3/h6-9,14,16-18H,5,10-13H2,1-4H3,(H,31,32,33,34)
InChIKeyFNKXAUNLSHTNFY-UHFFFAOYSA-N
XLogP5.40
TPSA95.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.61
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

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
6-(1-ethyl-4-fluoro-2-methylindol-5-yl)oxy-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]-5-fluoropyrimidin-4-amine
CID 134573335
4-(1-ethyl-4,7-difluoro-2-methylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 134576004
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
4-(4,7-difluoro-1,2-dimethylindol-5-yl)oxy-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidine-5-carbonitrile
CID 122520735
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
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
4-(1-acetyl-4-fluoro-2-methylindol-5-yl)oxy-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
CID 122520868
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
5-(difluoromethyl)-6-[(2,4-dimethyl-1H-indol-5-yl)oxy]-N-[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-amine
CID 145145303
N-cyclopropyl-4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidine-5-carboxamide
CID 122520542
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-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?
The IUPAC name of 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) is 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?
The canonical SMILES for 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile is CCN1CCN(c2ccc(Nc3ncnc(Oc4ccc5c(cc(C)n5C(C)C)c4F)c3C#N)nc2)CC1.
What is the InChIKey of 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?
The InChIKey is FNKXAUNLSHTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-5-35-10-12-36(13-11-35)20-6-9-25(31-16-20)34-27-22(15-30)28(33-17-32-27)38-24-8-7-23-21(26(24)29)14-19(4)37(23)18(2)3/h6-9,14,16-18H,5,10-13H2,1-4H3,(H,31,32,33,34).
What are the key properties of 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile?
4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile has a molecular weight of 514.61 g/mol, XLogP of 5.40, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-ethylpiperazin-1-yl)-2-pyridinyl]amino]-6-(4-fluoro-2-methyl-1-propan-2-ylindol-5-yl)oxypyrimidine-5-carbonitrile is sourced from PubChem (CID 134576032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).