2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile

C49H42F4N14O2 — CID 145145330

IUPAC2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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)cc(F)c5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)cc(F)c2[nH]1
InChIInChI=1S/C49H42F4N14O2/c1-27-19-33-42(52)40(22-37(50)44(33)59-27)69-49-36(25-55)47(62-29-5-9-32(10-6-29)67-17-15-65(2)16-18-67)63-41(64-49)21-30-20-34-43(53)39(23-38(51)45(34)60-30)68-48-35(24-54)46(57-26-58-48)61-28-3-7-31(8-4-28)66-13-11-56-12-14-66/h3-10,19-20,22-23,26,56,59-60H,11-18,21H2,1-2H3,(H,57,58,61)(H,62,63,64)
InChIKeyVIZQLWCUQDDFTG-UHFFFAOYSA-N
MW934.96 g/mol
LogP8.66
Rot. Bonds12

About 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (PubChem CID 145145330) has the molecular formula C49H42F4N14O2 and a molecular weight of 934.96 g/mol. Its IUPAC name is 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile
PubChem CID145145330
Molecular FormulaC49H42F4N14O2
Molecular Weight934.96 g/mol
Exact Mass934.36
IUPAC Name2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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)cc(F)c5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)cc(F)c2[nH]1
InChIInChI=1S/C49H42F4N14O2/c1-27-19-33-42(52)40(22-37(50)44(33)59-27)69-49-36(25-55)47(62-29-5-9-32(10-6-29)67-17-15-65(2)16-18-67)63-41(64-49)21-30-20-34-43(53)39(23-38(51)45(34)60-30)68-48-35(24-54)46(57-26-58-48)61-28-3-7-31(8-4-28)66-13-11-56-12-14-66/h3-10,19-20,22-23,26,56,59-60H,11-18,21H2,1-2H3,(H,57,58,61)(H,62,63,64)
InChIKeyVIZQLWCUQDDFTG-UHFFFAOYSA-N
XLogP8.66
TPSA194.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.96
LogP ≤ 58.66
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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile with MolForge

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Related Compounds

5-[(1E)-[(cyclohexylmethoxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646057
5-[(1E)-[(benzyloxy)imino]methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646058
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(pyrrolidin-1-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646061
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(1E)-{[2-(morpholin-4-yl)ethoxy]imino}methyl]pyrimidin-4-amine
CID 23646062
5-[(1E)-{[3-(dimethylamino)propoxy]imino}methyl]-6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]pyrimidin-4-amine
CID 23646063
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-8-methoxy-5H-pyrimido[5,4-b]indole
CID 11350733
N'-(5-ethyl-9-methoxy-11-methyl-6H-indolo[2,3-b][1,6]naphthyridin-5-ium-1-yl)-N-[3-[(5-ethyl-9-methoxy-11-methyl-6H-indolo[2,3-b][1,6]naphthyridin-5-ium-1-yl)amino]propyl]propane-1,3-diamine
CID 44438255
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperidin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 44512175
6-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-[(E)-3-piperazin-1-ylpropoxyiminomethyl]pyrimidin-4-amine
CID 44512176
4-[4-(2-fluorophenyl)piperazin-1-yl]-8-methoxy-5H-pyrimido[5,4-b]indole
CID 3545491
4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]anilino]pyrimidine-5-carbonitrile
CID 135278550
US12011444, Example 961
CID 135333180

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile (CID 145145330) is 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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)cc(F)c5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cc4)c3C#N)cc(F)c2[nH]1.
What is the InChIKey of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile?
The InChIKey is VIZQLWCUQDDFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42F4N14O2/c1-27-19-33-42(52)40(22-37(50)44(33)59-27)69-49-36(25-55)47(62-29-5-9-32(10-6-29)67-17-15-65(2)16-18-67)63-41(64-49)21-30-20-34-43(53)39(23-38(51)45(34)60-30)68-48-35(24-54)46(57-26-58-48)61-28-3-7-31(8-4-28)66-13-11-56-12-14-66/h3-10,19-20,22-23,26,56,59-60H,11-18,21H2,1-2H3,(H,57,58,61)(H,62,63,64).
What are the key properties of 2-[[5-[5-cyano-6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]oxy-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile has a molecular weight of 934.96 g/mol, XLogP of 8.66, 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-4,7-difluoro-1H-indol-2-yl]methyl]-4-[(4,7-difluoro-2-methyl-1H-indol-5-yl)oxy]-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 145145330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).