3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

C51H56F4N10O2 — CID 139292976

IUPAC3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCc1ccc(C(N(CCc2cc(F)cc(F)c2)c2nccc(-c3cccc(CN4CCNCC4CCC(=O)O)c3)n2)N2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C51H56F4N10O2/c1-33-6-7-39(27-45(33)47-12-15-59-50(61-47)58-14-10-35-23-40(52)28-41(53)24-35)49(64-21-18-56-30-34(64)2)65(19-13-36-25-42(54)29-43(55)26-36)51-60-16-11-46(62-51)38-5-3-4-37(22-38)32-63-20-17-57-31-44(63)8-9-48(66)67/h3-7,11-12,15-16,22-29,34,44,49,56-57H,8-10,13-14,17-21,30-32H2,1-2H3,(H,66,67)(H,58,59,61)/t34-,44?,49?/m0/s1
InChIKeyWEDWVNCBGROEFR-PYHDNTJXSA-N
MW917.07 g/mol
LogP7.80
Rot. Bonds18

About 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid

3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (PubChem CID 139292976) has the molecular formula C51H56F4N10O2 and a molecular weight of 917.07 g/mol. Its IUPAC name is 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
PubChem CID139292976
Molecular FormulaC51H56F4N10O2
Molecular Weight917.07 g/mol
Exact Mass916.45
IUPAC Name3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid
SMILESCc1ccc(C(N(CCc2cc(F)cc(F)c2)c2nccc(-c3cccc(CN4CCNCC4CCC(=O)O)c3)n2)N2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1
InChIInChI=1S/C51H56F4N10O2/c1-33-6-7-39(27-45(33)47-12-15-59-50(61-47)58-14-10-35-23-40(52)28-41(53)24-35)49(64-21-18-56-30-34(64)2)65(19-13-36-25-42(54)29-43(55)26-36)51-60-16-11-46(62-51)38-5-3-4-37(22-38)32-63-20-17-57-31-44(63)8-9-48(66)67/h3-7,11-12,15-16,22-29,34,44,49,56-57H,8-10,13-14,17-21,30-32H2,1-2H3,(H,66,67)(H,58,59,61)/t34-,44?,49?/m0/s1
InChIKeyWEDWVNCBGROEFR-PYHDNTJXSA-N
XLogP7.80
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.07
LogP ≤ 57.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid (CID 139292976) is 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is Cc1ccc(C(N(CCc2cc(F)cc(F)c2)c2nccc(-c3cccc(CN4CCNCC4CCC(=O)O)c3)n2)N2CCNC[C@@H]2C)cc1-c1ccnc(NCCc2cc(F)cc(F)c2)n1.
What is the InChIKey of 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
The InChIKey is WEDWVNCBGROEFR-PYHDNTJXSA-N. The full InChI is InChI=1S/C51H56F4N10O2/c1-33-6-7-39(27-45(33)47-12-15-59-50(61-47)58-14-10-35-23-40(52)28-41(53)24-35)49(64-21-18-56-30-34(64)2)65(19-13-36-25-42(54)29-43(55)26-36)51-60-16-11-46(62-51)38-5-3-4-37(22-38)32-63-20-17-57-31-44(63)8-9-48(66)67/h3-7,11-12,15-16,22-29,34,44,49,56-57H,8-10,13-14,17-21,30-32H2,1-2H3,(H,66,67)(H,58,59,61)/t34-,44?,49?/m0/s1.
What are the key properties of 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid?
3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid has a molecular weight of 917.07 g/mol, XLogP of 7.80, 18 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[3-[2-[2-(3,5-difluorophenyl)ethyl-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-4-methylphenyl]-[(2S)-2-methylpiperazin-1-yl]methyl]amino]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid is sourced from PubChem (CID 139292976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).