(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

C106H132N16O6 — CID 157374724

IUPAC(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CC[C@H](N)C(=O)O)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCNC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/2C27H34N4O.C26H32N4O3.C26H32N4O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-2-30(16-14-23(27)26(32)33)18-20-6-3-7-21(17-20)24-13-15-28-25(29-24)8-4-5-19-9-11-22(31)12-10-19;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;3,6-7,9-13,15,17,23,31H,2,4-5,8,14,16,18,27H2,1H3,(H,32,33);3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3/t23-;24-;23-;19-,20+/m0101/s1
InChIKeyBKELFHSUCKNNOP-HAONRKHYSA-N
MW1726.33 g/mol
LogP16.91
Rot. Bonds39

About (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol

(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 157374724) has the molecular formula C106H132N16O6 and a molecular weight of 1726.33 g/mol. Its IUPAC name is (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID157374724
Molecular FormulaC106H132N16O6
Molecular Weight1726.33 g/mol
Exact Mass1725.05
IUPAC Name(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(CC[C@H](N)C(=O)O)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCNC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/2C27H34N4O.C26H32N4O3.C26H32N4O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-2-30(16-14-23(27)26(32)33)18-20-6-3-7-21(17-20)24-13-15-28-25(29-24)8-4-5-19-9-11-22(31)12-10-19;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;3,6-7,9-13,15,17,23,31H,2,4-5,8,14,16,18,27H2,1H3,(H,32,33);3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3/t23-;24-;23-;19-,20+/m0101/s1
InChIKeyBKELFHSUCKNNOP-HAONRKHYSA-N
XLogP16.91
TPSA296.41 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds39
Heavy Atoms128
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001726.33
LogP ≤ 516.91
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Analyze (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol (CID 157374724) is (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is CCN(CC[C@H](N)C(=O)O)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C[C@H]1CCCN1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1)C[C@H]1CCNC1.C[C@@H]1CN(Cc2cccc(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is BKELFHSUCKNNOP-HAONRKHYSA-N. The full InChI is InChI=1S/2C27H34N4O.C26H32N4O3.C26H32N4O/c1-2-31(20-23-12-14-28-18-23)19-22-8-3-9-24(16-22)26-13-15-29-27(30-26)11-5-7-21-6-4-10-25(32)17-21;1-2-31(20-24-9-5-16-28-24)19-22-7-3-8-23(18-22)26-15-17-29-27(30-26)10-4-6-21-11-13-25(32)14-12-21;1-2-30(16-14-23(27)26(32)33)18-20-6-3-7-21(17-20)24-13-15-28-25(29-24)8-4-5-19-9-11-22(31)12-10-19;1-19-17-30(20(2)16-28-19)18-22-6-3-7-23(15-22)25-13-14-27-26(29-25)8-4-5-21-9-11-24(31)12-10-21/h3-4,6,8-10,13,15-17,23,28,32H,2,5,7,11-12,14,18-20H2,1H3;3,7-8,11-15,17-18,24,28,32H,2,4-6,9-10,16,19-20H2,1H3;3,6-7,9-13,15,17,23,31H,2,4-5,8,14,16,18,27H2,1H3,(H,32,33);3,6-7,9-15,19-20,28,31H,4-5,8,16-18H2,1-2H3/t23-;24-;23-;19-,20+/m0101/s1.
What are the key properties of (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol?
(2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1726.33 g/mol, XLogP of 16.91, 39 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]butanoic acid;4-[3-[4-[3-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-pyrrolidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl-[[(2R)-pyrrolidin-2-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 157374724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).