N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

C78H87F7N14O2S — CID 139292772

IUPACN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1ccc(F)c(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4ccnc(N(CCc5cc(F)cc(F)c5)C(c5cccc(-c6ccnc(NCCc7cc(F)cc(F)c7)n6)c5)N5C[C@H](C)NC[C@@H]5C)n4)c3)C(C[C@H]3CCNC3)S(C)(=O)=O)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C78H87F7N14O2S/c1-5-96(49-57-9-8-23-86-46-57)48-56-14-15-69(85)68(37-56)72-20-28-90-77(95-72)97(29-21-53-33-64(81)42-65(82)34-53)74(73(102(4,100)101)38-55-16-24-87-45-55)60-12-6-10-58(39-60)71-19-27-91-78(94-71)98(30-22-54-35-66(83)43-67(84)36-54)75(99-47-50(2)92-44-51(99)3)61-13-7-11-59(40-61)70-18-26-89-76(93-70)88-25-17-52-31-62(79)41-63(80)32-52/h6-7,10-15,18-20,26-28,31-37,39-43,50-51,55,57,73-75,86-87,92H,5,8-9,16-17,21-25,29-30,38,44-49H2,1-4H3,(H,88,89,93)/t50-,51-,55+,57-,73?,74?,75?/m0/s1
InChIKeyGOFVDNVRMICCFL-ZPSUCECLSA-N
MW1417.70 g/mol
LogP13.14
Rot. Bonds29

About N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine

N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (PubChem CID 139292772) has the molecular formula C78H87F7N14O2S and a molecular weight of 1417.70 g/mol. Its IUPAC name is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
PubChem CID139292772
Molecular FormulaC78H87F7N14O2S
Molecular Weight1417.70 g/mol
Exact Mass1416.67
IUPAC NameN-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine
SMILESCCN(Cc1ccc(F)c(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4ccnc(N(CCc5cc(F)cc(F)c5)C(c5cccc(-c6ccnc(NCCc7cc(F)cc(F)c7)n6)c5)N5C[C@H](C)NC[C@@H]5C)n4)c3)C(C[C@H]3CCNC3)S(C)(=O)=O)n2)c1)C[C@H]1CCCNC1
InChIInChI=1S/C78H87F7N14O2S/c1-5-96(49-57-9-8-23-86-46-57)48-56-14-15-69(85)68(37-56)72-20-28-90-77(95-72)97(29-21-53-33-64(81)42-65(82)34-53)74(73(102(4,100)101)38-55-16-24-87-45-55)60-12-6-10-58(39-60)71-19-27-91-78(94-71)98(30-22-54-35-66(83)43-67(84)36-54)75(99-47-50(2)92-44-51(99)3)61-13-7-11-59(40-61)70-18-26-89-76(93-70)88-25-17-52-31-62(79)41-63(80)32-52/h6-7,10-15,18-20,26-28,31-37,39-43,50-51,55,57,73-75,86-87,92H,5,8-9,16-17,21-25,29-30,38,44-49H2,1-4H3,(H,88,89,93)/t50-,51-,55+,57-,73?,74?,75?/m0/s1
InChIKeyGOFVDNVRMICCFL-ZPSUCECLSA-N
XLogP13.14
TPSA172.56 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001417.70
LogP ≤ 513.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine (CID 139292772) is N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is CCN(Cc1ccc(F)c(-c2ccnc(N(CCc3cc(F)cc(F)c3)C(c3cccc(-c4ccnc(N(CCc5cc(F)cc(F)c5)C(c5cccc(-c6ccnc(NCCc7cc(F)cc(F)c7)n6)c5)N5C[C@H](C)NC[C@@H]5C)n4)c3)C(C[C@H]3CCNC3)S(C)(=O)=O)n2)c1)C[C@H]1CCCNC1.
What is the InChIKey of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
The InChIKey is GOFVDNVRMICCFL-ZPSUCECLSA-N. The full InChI is InChI=1S/C78H87F7N14O2S/c1-5-96(49-57-9-8-23-86-46-57)48-56-14-15-69(85)68(37-56)72-20-28-90-77(95-72)97(29-21-53-33-64(81)42-65(82)34-53)74(73(102(4,100)101)38-55-16-24-87-45-55)60-12-6-10-58(39-60)71-19-27-91-78(94-71)98(30-22-54-35-66(83)43-67(84)36-54)75(99-47-50(2)92-44-51(99)3)61-13-7-11-59(40-61)70-18-26-89-76(93-70)88-25-17-52-31-62(79)41-63(80)32-52/h6-7,10-15,18-20,26-28,31-37,39-43,50-51,55,57,73-75,86-87,92H,5,8-9,16-17,21-25,29-30,38,44-49H2,1-4H3,(H,88,89,93)/t50-,51-,55+,57-,73?,74?,75?/m0/s1.
What are the key properties of N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine?
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine has a molecular weight of 1417.70 g/mol, XLogP of 13.14, 29 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[1-[2-(3,5-difluorophenyl)ethyl-[4-[5-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]-2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidin-2-yl]amino]-[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 139292772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).