(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

C131H157F3N20O5 — CID 158151834

IUPAC(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)[C@H]1CCNC1.Cc1ccc(-c2ccnc(CCCc3ccc(O)cc3)n2)cc1NC1CCNCC1.Cc1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1-c1ccnc(CCCc2cccc(O)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C27H32N4O3.C27H34N4O.C26H30F2N4.C26H31FN4.C25H30N4O/c32-24-8-2-4-20(17-24)5-3-9-26-29-13-12-25(30-26)22-7-1-6-21(16-22)19-31-15-14-28-18-23(31)10-11-27(33)34;1-19-10-11-23(18-31-17-20(2)29-16-21(31)3)15-25(19)26-12-13-28-27(30-26)9-5-7-22-6-4-8-24(32)14-22;1-2-32(24-9-11-29-17-24)18-20-6-3-7-21(13-20)25-10-12-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19;1-2-31(24-12-14-28-18-24)19-21-8-3-9-22(16-21)25-13-15-29-26(30-25)11-5-7-20-6-4-10-23(27)17-20;1-18-5-8-20(17-24(18)28-21-11-14-26-15-12-21)23-13-16-27-25(29-23)4-2-3-19-6-9-22(30)10-7-19/h1-2,4,6-8,12-13,16-17,23,28,32H,3,5,9-11,14-15,18-19H2,(H,33,34);4,6,8,10-15,20-21,29,32H,5,7,9,16-18H2,1-3H3;3,6-7,10,12-16,24,29H,2,4-5,8-9,11,17-18H2,1H3;3-4,6,8-10,13,15-17,24,28H,2,5,7,11-12,14,18-19H2,1H3;5-10,13,16-17,21,26,28,30H,2-4,11-12,14-15H2,1H3/t;20-,21-;2*24-;/m.000./s1
InChIKeyFVEZLVWWUFKDEO-IPJDQZKOSA-N
MW2148.83 g/mol
LogP22.10
Rot. Bonds42

About (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol

(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 158151834) has the molecular formula C131H157F3N20O5 and a molecular weight of 2148.83 g/mol. Its IUPAC name is (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID158151834
Molecular FormulaC131H157F3N20O5
Molecular Weight2148.83 g/mol
Exact Mass2147.26
IUPAC Name(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)[C@H]1CCNC1.Cc1ccc(-c2ccnc(CCCc3ccc(O)cc3)n2)cc1NC1CCNCC1.Cc1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1-c1ccnc(CCCc2cccc(O)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1
InChIInChI=1S/C27H32N4O3.C27H34N4O.C26H30F2N4.C26H31FN4.C25H30N4O/c32-24-8-2-4-20(17-24)5-3-9-26-29-13-12-25(30-26)22-7-1-6-21(16-22)19-31-15-14-28-18-23(31)10-11-27(33)34;1-19-10-11-23(18-31-17-20(2)29-16-21(31)3)15-25(19)26-12-13-28-27(30-26)9-5-7-22-6-4-8-24(32)14-22;1-2-32(24-9-11-29-17-24)18-20-6-3-7-21(13-20)25-10-12-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19;1-2-31(24-12-14-28-18-24)19-21-8-3-9-22(16-21)25-13-15-29-26(30-25)11-5-7-20-6-4-10-23(27)17-20;1-18-5-8-20(17-24(18)28-21-11-14-26-15-12-21)23-13-16-27-25(29-23)4-2-3-19-6-9-22(30)10-7-19/h1-2,4,6-8,12-13,16-17,23,28,32H,3,5,9-11,14-15,18-19H2,(H,33,34);4,6,8,10-15,20-21,29,32H,5,7,9,16-18H2,1-3H3;3,6-7,10,12-16,24,29H,2,4-5,8-9,11,17-18H2,1H3;3-4,6,8-10,13,15-17,24,28H,2,5,7,11-12,14,18-19H2,1H3;5-10,13,16-17,21,26,28,30H,2-4,11-12,14-15H2,1H3/t;20-,21-;2*24-;/m.000./s1
InChIKeyFVEZLVWWUFKDEO-IPJDQZKOSA-N
XLogP22.10
TPSA312.03 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds42
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002148.83
LogP ≤ 522.10
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Analyze (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol (CID 158151834) is (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)[C@H]1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3cccc(F)c3)n2)c1)[C@H]1CCNC1.Cc1ccc(-c2ccnc(CCCc3ccc(O)cc3)n2)cc1NC1CCNCC1.Cc1ccc(CN2C[C@H](C)NC[C@@H]2C)cc1-c1ccnc(CCCc2cccc(O)c2)n1.O=C(O)CCC1CNCCN1Cc1cccc(-c2ccnc(CCCc3cccc(O)c3)n2)c1.
What is the InChIKey of (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is FVEZLVWWUFKDEO-IPJDQZKOSA-N. The full InChI is InChI=1S/C27H32N4O3.C27H34N4O.C26H30F2N4.C26H31FN4.C25H30N4O/c32-24-8-2-4-20(17-24)5-3-9-26-29-13-12-25(30-26)22-7-1-6-21(16-22)19-31-15-14-28-18-23(31)10-11-27(33)34;1-19-10-11-23(18-31-17-20(2)29-16-21(31)3)15-25(19)26-12-13-28-27(30-26)9-5-7-22-6-4-8-24(32)14-22;1-2-32(24-9-11-29-17-24)18-20-6-3-7-21(13-20)25-10-12-30-26(31-25)8-4-5-19-14-22(27)16-23(28)15-19;1-2-31(24-12-14-28-18-24)19-21-8-3-9-22(16-21)25-13-15-29-26(30-25)11-5-7-20-6-4-10-23(27)17-20;1-18-5-8-20(17-24(18)28-21-11-14-26-15-12-21)23-13-16-27-25(29-23)4-2-3-19-6-9-22(30)10-7-19/h1-2,4,6-8,12-13,16-17,23,28,32H,3,5,9-11,14-15,18-19H2,(H,33,34);4,6,8,10-15,20-21,29,32H,5,7,9,16-18H2,1-3H3;3,6-7,10,12-16,24,29H,2,4-5,8-9,11,17-18H2,1H3;3-4,6,8-10,13,15-17,24,28H,2,5,7,11-12,14,18-19H2,1H3;5-10,13,16-17,21,26,28,30H,2-4,11-12,14-15H2,1H3/t;20-,21-;2*24-;/m.000./s1.
What are the key properties of (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol?
(3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 2148.83 g/mol, XLogP of 22.10, 42 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylpyrrolidin-3-amine;3-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-methylphenyl]pyrimidin-2-yl]propyl]phenol;(3S)-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]pyrrolidin-3-amine;3-[1-[[3-[2-[3-(3-hydroxyphenyl)propyl]pyrimidin-4-yl]phenyl]methyl]piperazin-2-yl]propanoic acid;4-[3-[4-[4-methyl-3-(piperidin-4-ylamino)phenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 158151834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).