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

C47H42F2N16O2 — CID 145145373

IUPAC2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cn7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cn4)c3C#N)ccc2[nH]1
InChIInChI=1S/C47H42F2N16O2/c1-27-19-31-35(57-27)5-7-38(42(31)48)67-47-34(23-51)45(60-40-10-4-30(25-54-40)65-17-15-63(2)16-18-65)61-41(62-47)21-28-20-32-36(58-28)6-8-37(43(32)49)66-46-33(22-50)44(55-26-56-46)59-39-9-3-29(24-53-39)64-13-11-52-12-14-64/h3-10,19-20,24-26,52,57-58H,11-18,21H2,1-2H3,(H,53,55,56,59)(H,54,60,61,62)
InChIKeyKFHLDZLTPHBZKP-UHFFFAOYSA-N
MW900.96 g/mol
LogP7.17
Rot. Bonds12

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

2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (PubChem CID 145145373) has the molecular formula C47H42F2N16O2 and a molecular weight of 900.96 g/mol. Its IUPAC name is 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
PubChem CID145145373
Molecular FormulaC47H42F2N16O2
Molecular Weight900.96 g/mol
Exact Mass900.36
IUPAC Name2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile
SMILESCc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cn7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cn4)c3C#N)ccc2[nH]1
InChIInChI=1S/C47H42F2N16O2/c1-27-19-31-35(57-27)5-7-38(42(31)48)67-47-34(23-51)45(60-40-10-4-30(25-54-40)65-17-15-63(2)16-18-65)61-41(62-47)21-28-20-32-36(58-28)6-8-37(43(32)49)66-46-33(22-50)44(55-26-56-46)59-39-9-3-29(24-53-39)64-13-11-52-12-14-64/h3-10,19-20,24-26,52,57-58H,11-18,21H2,1-2H3,(H,53,55,56,59)(H,54,60,61,62)
InChIKeyKFHLDZLTPHBZKP-UHFFFAOYSA-N
XLogP7.17
TPSA220.77 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.96
LogP ≤ 57.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(6-fluoro-1H-indol-5-yl)oxy]-5-[(1E)-(methoxyimino)methyl]pyrimidin-4-amine
CID 23646052
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
N-(4-(3-(2-((1-ethylpiperidin-4-yl)methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 46890253
8-ethoxy-4-(4-pyridin-2-ylpiperazin-1-yl)-5H-pyrimido[5,4-b]indole
CID 663751
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-8-methoxy-5H-pyrimido[5,4-b]indole
CID 11350733
N-(4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-3H-imidazo[4,5-c]pyridin-2-amine
CID 24983298
N-(4-(3-(2-(2-(1-methylpyrrolidin-2-yl)ethylamino)pyrimidin-4-yl)pyridin-2-yloxy)naphthalen-1-yl)-1H-benzo[d]imidazol-2-amine
CID 24983299
N-(2-methyl-4-(3-(2-(methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-1H-benzo[d]imidazol-2-amine
CID 24983399

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile (CID 145145373) is 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is Cc1cc2c(F)c(Oc3nc(Cc4cc5c(F)c(Oc6ncnc(Nc7ccc(N8CCNCC8)cn7)c6C#N)ccc5[nH]4)nc(Nc4ccc(N5CCN(C)CC5)cn4)c3C#N)ccc2[nH]1.
What is the InChIKey of 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is KFHLDZLTPHBZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H42F2N16O2/c1-27-19-31-35(57-27)5-7-38(42(31)48)67-47-34(23-51)45(60-40-10-4-30(25-54-40)65-17-15-63(2)16-18-65)61-41(62-47)21-28-20-32-36(58-28)6-8-37(43(32)49)66-46-33(22-50)44(55-26-56-46)59-39-9-3-29(24-53-39)64-13-11-52-12-14-64/h3-10,19-20,24-26,52,57-58H,11-18,21H2,1-2H3,(H,53,55,56,59)(H,54,60,61,62).
What are the key properties of 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile?
2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 900.96 g/mol, XLogP of 7.17, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[5-cyano-6-[(5-piperazin-1-yl-2-pyridinyl)amino]pyrimidin-4-yl]oxy-4-fluoro-1H-indol-2-yl]methyl]-4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-6-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 145145373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).