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

C50H57ClF2N10O2 — CID 139292563

IUPAC2-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
SMILESC[C@@H]1CN(C(c2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)[C@@H](C)CN1
InChIInChI=1S/C50H57ClF2N10O2/c1-31-28-61(33(3)26-57-31)30-37-7-12-43(52)40(23-37)46-17-21-56-50(60-46)62(22-18-35-5-10-39(64)11-6-35)48(63-29-32(2)58-27-34(63)4)38-9-13-44(53)41(25-38)45-16-20-55-49(59-45)54-19-15-36-8-14-47(65)42(51)24-36/h5-14,16-17,20-21,23-25,31-34,48,57-58,64-65H,15,18-19,22,26-30H2,1-4H3,(H,54,55,59)/t31-,32+,33-,34-,48?/m0/s1
InChIKeyGUHYHCRVHNRMKP-SIVZCHLPSA-N
MW903.52 g/mol
LogP8.21
Rot. Bonds15

About 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

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 (PubChem CID 139292563) has the molecular formula C50H57ClF2N10O2 and a molecular weight of 903.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139292563
Molecular FormulaC50H57ClF2N10O2
Molecular Weight903.52 g/mol
Exact Mass902.43
IUPAC Name2-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
SMILESC[C@@H]1CN(C(c2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)[C@@H](C)CN1
InChIInChI=1S/C50H57ClF2N10O2/c1-31-28-61(33(3)26-57-31)30-37-7-12-43(52)40(23-37)46-17-21-56-50(60-46)62(22-18-35-5-10-39(64)11-6-35)48(63-29-32(2)58-27-34(63)4)38-9-13-44(53)41(25-38)45-16-20-55-49(59-45)54-19-15-36-8-14-47(65)42(51)24-36/h5-14,16-17,20-21,23-25,31-34,48,57-58,64-65H,15,18-19,22,26-30H2,1-4H3,(H,54,55,59)/t31-,32+,33-,34-,48?/m0/s1
InChIKeyGUHYHCRVHNRMKP-SIVZCHLPSA-N
XLogP8.21
TPSA137.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500903.52
LogP ≤ 58.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

4-[2-({4-[[3-(4-Chlorophenyl)propyl](methyl)amino]-6-[4-(3-pyridinylmethyl)-1-piperazinyl]-1,3,5-triazin-2-yl}amino)ethyl]phenol
CID 10144672
4-{2-[4-{[3-(4-Chloro-phenyl)-propyl]-methyl-amino}-6-(4-pyridin-2-ylmethyl-piperazin-1-yl)-[1,3,5]triazin-2-ylamino]-ethyl}-phenol
CID 10210142
4-[4-[[(1R)-2-[[5-chloro-2-(5-chloro-2-pyridinyl)-6-methylpyrimidin-4-yl]amino]-1-phenylethyl]amino]butyl]phenol
CID 71602693
2-(3-Chloro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
CID 119099025
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
N-[[3-[2-[3-(3-chloro-4-hydroxyphenyl)propyl]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58199816
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
4-{2-[4-(3-{[(3-Amino-propyl)-ethyl-amino]-methyl}-phenyl)-5-fluoro-pyrimidin-2-ylamino]-ethyl}-2-chloro-phenol
CID 58603384
4-[2-[[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603414
N-[[3-[2-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-5-fluoropyrimidin-4-yl]phenyl]methyl]-N-piperidin-4-ylmethanesulfonamide
CID 58603415

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CN(C(c2ccc(F)c(-c3ccnc(NCCc4ccc(O)c(Cl)c4)n3)c2)N(CCc2ccc(O)cc2)c2nccc(-c3cc(CN4C[C@H](C)NC[C@@H]4C)ccc3F)n2)[C@@H](C)CN1.
What is the InChIKey of 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?
The InChIKey is GUHYHCRVHNRMKP-SIVZCHLPSA-N. The full InChI is InChI=1S/C50H57ClF2N10O2/c1-31-28-61(33(3)26-57-31)30-37-7-12-43(52)40(23-37)46-17-21-56-50(60-46)62(22-18-35-5-10-39(64)11-6-35)48(63-29-32(2)58-27-34(63)4)38-9-13-44(53)41(25-38)45-16-20-55-49(59-45)54-19-15-36-8-14-47(65)42(51)24-36/h5-14,16-17,20-21,23-25,31-34,48,57-58,64-65H,15,18-19,22,26-30H2,1-4H3,(H,54,55,59)/t31-,32+,33-,34-,48?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 903.52 g/mol, XLogP of 8.21, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139292563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).