N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate

C84H105F2N13O4 — CID 158974368

IUPACN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C28H34F2N4.C28H37N5O.C28H34N4O3/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3/t23-;;23-,26-/m1.0/s1
InChIKeyJOEXHFMTGDFBAO-ZXFRJEPUSA-N
MW1398.85 g/mol
LogP12.92
Rot. Bonds31

About N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate

N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate (PubChem CID 158974368) has the molecular formula C84H105F2N13O4 and a molecular weight of 1398.85 g/mol. Its IUPAC name is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
PubChem CID158974368
Molecular FormulaC84H105F2N13O4
Molecular Weight1398.85 g/mol
Exact Mass1397.84
IUPAC NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate
SMILESCCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1
InChIInChI=1S/C28H34F2N4.C28H37N5O.C28H34N4O3/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3/t23-;;23-,26-/m1.0/s1
InChIKeyJOEXHFMTGDFBAO-ZXFRJEPUSA-N
XLogP12.92
TPSA193.15 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds31
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001398.85
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Analyze N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate?
The IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate (CID 158974368) is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate?
The canonical SMILES for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate is CCN(CCN1CCNCC1)Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1.CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@@H]1CCCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)[C@@H]1CN[C@H](C(=O)OC)C1.
What is the InChIKey of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate?
The InChIKey is JOEXHFMTGDFBAO-ZXFRJEPUSA-N. The full InChI is InChI=1S/C28H34F2N4.C28H37N5O.C28H34N4O3/c1-2-34(20-23-8-5-12-31-18-23)19-22-7-3-9-24(14-22)27-11-13-32-28(33-27)10-4-6-21-15-25(29)17-26(30)16-21;1-2-32(19-20-33-17-15-29-16-18-33)22-24-6-3-7-25(21-24)27-13-14-30-28(31-27)8-4-5-23-9-11-26(34)12-10-23;1-3-32(23-17-26(30-18-23)28(34)35-2)19-21-7-4-8-22(16-21)25-14-15-29-27(31-25)9-5-6-20-10-12-24(33)13-11-20/h3,7,9,11,13-17,23,31H,2,4-6,8,10,12,18-20H2,1H3;3,6-7,9-14,21,29,34H,2,4-5,8,15-20,22H2,1H3;4,7-8,10-16,23,26,30,33H,3,5-6,9,17-19H2,1-2H3/t23-;;23-,26-/m1.0/s1.
What are the key properties of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate?
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate has a molecular weight of 1398.85 g/mol, XLogP of 12.92, 31 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3R)-piperidin-3-yl]methyl]ethanamine;4-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;methyl (2S,4S)-4-[ethyl-[[3-[2-[3-(4-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 158974368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).