N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

C77H93N15O5S — CID 139292664

IUPACN-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCCN(C[C@H]1CCNC1)C(c1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(C(N(CC)C[C@H]3CCCN3)N(CCc3ccc(O)cc3)c3nccc(-c4cccc(CN(C[C@@H]5CCCN5)S(C)(=O)=O)c4)n3)c2)n1
InChIInChI=1S/C77H93N15O5S/c1-4-88(51-59-30-39-78-50-59)73(63-17-8-15-61(48-63)70-32-41-82-75(85-70)81-40-31-57-12-7-21-69(95)47-57)91(44-35-55-22-26-67(93)27-23-55)77-84-43-34-72(87-77)62-16-9-18-64(49-62)74(89(5-2)53-65-19-10-37-79-65)92(45-36-56-24-28-68(94)29-25-56)76-83-42-33-71(86-76)60-14-6-13-58(46-60)52-90(98(3,96)97)54-66-20-11-38-80-66/h6-9,12-18,21-29,32-34,41-43,46-49,59,65-66,73-74,78-80,93-95H,4-5,10-11,19-20,30-31,35-40,44-45,50-54H2,1-3H3,(H,81,82,85)/t59-,65+,66-,73?,74?/m0/s1
InChIKeyXXLLNEYQKCKMIC-ZJUOPPRUSA-N
MW1340.76 g/mol
LogP10.84
Rot. Bonds32

About N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide

N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (PubChem CID 139292664) has the molecular formula C77H93N15O5S and a molecular weight of 1340.76 g/mol. Its IUPAC name is N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
PubChem CID139292664
Molecular FormulaC77H93N15O5S
Molecular Weight1340.76 g/mol
Exact Mass1339.72
IUPAC NameN-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide
SMILESCCN(C[C@H]1CCNC1)C(c1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(C(N(CC)C[C@H]3CCCN3)N(CCc3ccc(O)cc3)c3nccc(-c4cccc(CN(C[C@@H]5CCCN5)S(C)(=O)=O)c4)n3)c2)n1
InChIInChI=1S/C77H93N15O5S/c1-4-88(51-59-30-39-78-50-59)73(63-17-8-15-61(48-63)70-32-41-82-75(85-70)81-40-31-57-12-7-21-69(95)47-57)91(44-35-55-22-26-67(93)27-23-55)77-84-43-34-72(87-77)62-16-9-18-64(49-62)74(89(5-2)53-65-19-10-37-79-65)92(45-36-56-24-28-68(94)29-25-56)76-83-42-33-71(86-76)60-14-6-13-58(46-60)52-90(98(3,96)97)54-66-20-11-38-80-66/h6-9,12-18,21-29,32-34,41-43,46-49,59,65-66,73-74,78-80,93-95H,4-5,10-11,19-20,30-31,35-40,44-45,50-54H2,1-3H3,(H,81,82,85)/t59-,65+,66-,73?,74?/m0/s1
InChIKeyXXLLNEYQKCKMIC-ZJUOPPRUSA-N
XLogP10.84
TPSA236.49 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001340.76
LogP ≤ 510.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide (CID 139292664) is N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is CCN(C[C@H]1CCNC1)C(c1cccc(-c2ccnc(NCCc3cccc(O)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(C(N(CC)C[C@H]3CCCN3)N(CCc3ccc(O)cc3)c3nccc(-c4cccc(CN(C[C@@H]5CCCN5)S(C)(=O)=O)c4)n3)c2)n1.
What is the InChIKey of N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
The InChIKey is XXLLNEYQKCKMIC-ZJUOPPRUSA-N. The full InChI is InChI=1S/C77H93N15O5S/c1-4-88(51-59-30-39-78-50-59)73(63-17-8-15-61(48-63)70-32-41-82-75(85-70)81-40-31-57-12-7-21-69(95)47-57)91(44-35-55-22-26-67(93)27-23-55)77-84-43-34-72(87-77)62-16-9-18-64(49-62)74(89(5-2)53-65-19-10-37-79-65)92(45-36-56-24-28-68(94)29-25-56)76-83-42-33-71(86-76)60-14-6-13-58(46-60)52-90(98(3,96)97)54-66-20-11-38-80-66/h6-9,12-18,21-29,32-34,41-43,46-49,59,65-66,73-74,78-80,93-95H,4-5,10-11,19-20,30-31,35-40,44-45,50-54H2,1-3H3,(H,81,82,85)/t59-,65+,66-,73?,74?/m0/s1.
What are the key properties of N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide?
N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide has a molecular weight of 1340.76 g/mol, XLogP of 10.84, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]-[3-[2-[[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]-[3-[2-[2-(3-hydroxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-[2-(4-hydroxyphenyl)ethyl]amino]pyrimidin-4-yl]phenyl]methyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]methanesulfonamide is sourced from PubChem (CID 139292664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).