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

C106H127Cl2F2N15O4 — CID 158258124

IUPAC2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCCCC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C28H35N3O.C26H30ClFN4O.C26H31ClN4O.C26H31FN4O/c1-2-31(25-11-4-3-5-12-25)21-23-9-6-10-24(20-23)27-18-19-29-28(30-27)13-7-8-22-14-16-26(32)17-15-22;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6,9-10,14-20,25,32H,2-5,7-8,11-13,21H2,1H3;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t;17-,18+;;18-,19-/m.1.0/s1
InChIKeyGHNNCOONQGBIKV-WBKUEDJPSA-N
MW1784.18 g/mol
LogP20.39
Rot. Bonds32

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

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (PubChem CID 158258124) has the molecular formula C106H127Cl2F2N15O4 and a molecular weight of 1784.18 g/mol. Its IUPAC name is 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
PubChem CID158258124
Molecular FormulaC106H127Cl2F2N15O4
Molecular Weight1784.18 g/mol
Exact Mass1781.95
IUPAC Name2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCCCC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1
InChIInChI=1S/C28H35N3O.C26H30ClFN4O.C26H31ClN4O.C26H31FN4O/c1-2-31(25-11-4-3-5-12-25)21-23-9-6-10-24(20-23)27-18-19-29-28(30-27)13-7-8-22-14-16-26(32)17-15-22;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6,9-10,14-20,25,32H,2-5,7-8,11-13,21H2,1H3;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t;17-,18+;;18-,19-/m.1.0/s1
InChIKeyGHNNCOONQGBIKV-WBKUEDJPSA-N
XLogP20.39
TPSA233.09 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds32
Heavy Atoms129
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001784.18
LogP ≤ 520.39
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

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

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Related Compounds

2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199577
2-Chloro-4-[3-[5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199646
4-[3-[4-[3-[[3-Aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-chlorophenol
CID 58199909
2-chloro-4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199950
2-chloro-4-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603426
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603480
2-chloro-4-[2-[[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292563
3-[2-[[4-[5-[[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292577
4-[2-[[4-[3-[(tert-butylamino)methyl]phenyl]pyrimidin-2-yl]-[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-[(2S)-4-ethyl-2-methylpiperazin-1-yl]methyl]amino]ethyl]phenol
CID 139292626
4-[2-[[4-[3-[[[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]-[2-(4-hydroxyphenyl)ethyl]amino]-piperazin-1-ylmethyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292662
4-[2-[[[3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]phenyl]-(2-ethyl-4-methylpiperazin-1-yl)methyl]-[4-[3-[[(3R)-3-phenylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 139292877
2-chloro-4-[2-[[4-[3-[[2-(3,5-difluorophenyl)ethyl-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]-6-methylpyrimidin-2-yl]amino]ethyl]phenol
CID 139292879

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The IUPAC name of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol (CID 158258124) is 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)c(Cl)c3)n2)c1)C1CCNC1.CCN(Cc1cccc(-c2ccnc(CCCc3ccc(O)cc3)n2)c1)C1CCCCC1.C[C@@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)c(Cl)c4)n3)c2)[C@@H](C)CN1.C[C@H]1CN(Cc2ccc(F)c(-c3ccnc(CCCc4ccc(O)cc4)n3)c2)[C@@H](C)CN1.
What is the InChIKey of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
The InChIKey is GHNNCOONQGBIKV-WBKUEDJPSA-N. The full InChI is InChI=1S/C28H35N3O.C26H30ClFN4O.C26H31ClN4O.C26H31FN4O/c1-2-31(25-11-4-3-5-12-25)21-23-9-6-10-24(20-23)27-18-19-29-28(30-27)13-7-8-22-14-16-26(32)17-15-22;1-17-15-32(18(2)14-30-17)16-20-6-8-23(28)21(12-20)24-10-11-29-26(31-24)5-3-4-19-7-9-25(33)22(27)13-19;1-2-31(22-11-13-28-17-22)18-20-6-3-7-21(15-20)24-12-14-29-26(30-24)8-4-5-19-9-10-25(32)23(27)16-19;1-18-16-31(19(2)15-29-18)17-21-8-11-24(27)23(14-21)25-12-13-28-26(30-25)5-3-4-20-6-9-22(32)10-7-20/h6,9-10,14-20,25,32H,2-5,7-8,11-13,21H2,1H3;6-13,17-18,30,33H,3-5,14-16H2,1-2H3;3,6-7,9-10,12,14-16,22,28,32H,2,4-5,8,11,13,17-18H2,1H3;6-14,18-19,29,32H,3-5,15-17H2,1-2H3/t;17-,18+;;18-,19-/m.1.0/s1.
What are the key properties of 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol?
2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol has a molecular weight of 1784.18 g/mol, XLogP of 20.39, 32 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-[4-[5-[[(2S,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol;2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[cyclohexyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol is sourced from PubChem (CID 158258124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).