2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

C49H44F2N14O2 — CID 138614105

IUPAC2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cc7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C49H44F2N14O2/c1-29-23-35-39(57-29)11-13-42(44(35)50)67-49-38(27-53)47(60-31-5-9-34(10-6-31)65-21-19-63(2)20-22-65)61-43(62-49)25-32-24-36-40(58-32)12-14-41(45(36)51)66-48-37(26-52)46(55-28-56-48)59-30-3-7-33(8-4-30)64-17-15-54-16-18-64/h3-14,23-24,28,54,57-58H,15-22,25H2,1-2H3,(H,55,56,59)(H,60,61,62)
InChIKeyJXUSZZTUTRRMLK-UHFFFAOYSA-N
MW898.98 g/mol
LogP8.38
Rot. Bonds12

About 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 138614105) has the molecular formula C49H44F2N14O2 and a molecular weight of 898.98 g/mol. Its IUPAC name is 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID138614105
Molecular FormulaC49H44F2N14O2
Molecular Weight898.98 g/mol
Exact Mass898.37
IUPAC Name2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cc7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1
InChIInChI=1S/C49H44F2N14O2/c1-29-23-35-39(57-29)11-13-42(44(35)50)67-49-38(27-53)47(60-31-5-9-34(10-6-31)65-21-19-63(2)20-22-65)61-43(62-49)25-32-24-36-40(58-32)12-14-41(45(36)51)66-48-37(26-52)46(55-28-56-48)59-30-3-7-33(8-4-30)64-17-15-54-16-18-64/h3-14,23-24,28,54,57-58H,15-22,25H2,1-2H3,(H,55,56,59)(H,60,61,62)
InChIKeyJXUSZZTUTRRMLK-UHFFFAOYSA-N
XLogP8.38
TPSA194.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500898.98
LogP ≤ 58.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (CID 138614105) is 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cc7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)ccc2[nH]1.
What is the InChIKey of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is JXUSZZTUTRRMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H44F2N14O2/c1-29-23-35-39(57-29)11-13-42(44(35)50)67-49-38(27-53)47(60-31-5-9-34(10-6-31)65-21-19-63(2)20-22-65)61-43(62-49)25-32-24-36-40(58-32)12-14-41(45(36)51)66-48-37(26-52)46(55-28-56-48)59-30-3-7-33(8-4-30)64-17-15-54-16-18-64/h3-14,23-24,28,54,57-58H,15-22,25H2,1-2H3,(H,55,56,59)(H,60,61,62).
What are the key properties of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 898.98 g/mol, XLogP of 8.38, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 138614105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).