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

C55H60F2N10O — CID 139292877

IUPAC4-[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
SMILESCCC1CN(C)CCN1C(c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCN[C@H](c4ccccc4)C3)c2)n1
InChIInChI=1S/C55H60F2N10O/c1-3-48-37-64(2)29-30-66(48)53(45-14-8-13-44(34-45)50-20-24-60-54(62-50)59-23-19-40-32-46(56)35-47(57)33-40)67(27-22-39-15-17-49(68)18-16-39)55-61-25-21-51(63-55)43-12-7-9-41(31-43)36-65-28-26-58-52(38-65)42-10-5-4-6-11-42/h4-18,20-21,24-25,31-35,48,52-53,58,68H,3,19,22-23,26-30,36-38H2,1-2H3,(H,59,60,62)/t48?,52-,53?/m0/s1
InChIKeyXTTJGWOETIKERH-CMQWBEOTSA-N
MW915.15 g/mol
LogP9.16
Rot. Bonds17

About 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

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 (PubChem CID 139292877) has the molecular formula C55H60F2N10O and a molecular weight of 915.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID139292877
Molecular FormulaC55H60F2N10O
Molecular Weight915.15 g/mol
Exact Mass914.49
IUPAC Name4-[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
SMILESCCC1CN(C)CCN1C(c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCN[C@H](c4ccccc4)C3)c2)n1
InChIInChI=1S/C55H60F2N10O/c1-3-48-37-64(2)29-30-66(48)53(45-14-8-13-44(34-45)50-20-24-60-54(62-50)59-23-19-40-32-46(56)35-47(57)33-40)67(27-22-39-15-17-49(68)18-16-39)55-61-25-21-51(63-55)43-12-7-9-41(31-43)36-65-28-26-58-52(38-65)42-10-5-4-6-11-42/h4-18,20-21,24-25,31-35,48,52-53,58,68H,3,19,22-23,26-30,36-38H2,1-2H3,(H,59,60,62)/t48?,52-,53?/m0/s1
InChIKeyXTTJGWOETIKERH-CMQWBEOTSA-N
XLogP9.16
TPSA108.81 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500915.15
LogP ≤ 59.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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-[[[2-(2-Piperazin-1-yl-4-pyridinyl)-6-(pyrazin-2-ylamino)-4-pyridinyl]amino]methyl]phenol
CID 66836509
2,6-Difluoro-4-[4-[4-(4-methylpiperazin-1-yl)phenyl]-2-(propan-2-ylamino)pyrimidin-5-yl]phenol
CID 122186121
4-(2-Amino-6-{bis[(Pyridin-2-Yl)methyl]amino}pyrimidin-4-Yl)phenol
CID 135567168
4-[2-[[5-(4-Fluorophenyl)-4-pyridin-4-ylpyrimidin-2-yl]amino]ethyl]phenol
CID 23000377
3-[[[6-[5-(4-Fluorophenyl)-3-pyridinyl]-2-(6-methyl-2-pyridinyl)pyrimidin-4-yl]amino]methyl]phenol
CID 24863799
3-[3-[4-[5-[[(2R,5R)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199547
3-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199551
4-[3-[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]-2-fluorophenyl]pyrimidin-2-yl]propyl]phenol
CID 58199578
4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199585
2-Fluoro-4-[3-[4-[3-[[piperidin-4-yl(propyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199623
4-[3-[4-[3-[[Ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199630

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1CN(C)CCN1C(c1cccc(-c2ccnc(NCCc3cc(F)cc(F)c3)n2)c1)N(CCc1ccc(O)cc1)c1nccc(-c2cccc(CN3CCN[C@H](c4ccccc4)C3)c2)n1.
What is the InChIKey of 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?
The InChIKey is XTTJGWOETIKERH-CMQWBEOTSA-N. The full InChI is InChI=1S/C55H60F2N10O/c1-3-48-37-64(2)29-30-66(48)53(45-14-8-13-44(34-45)50-20-24-60-54(62-50)59-23-19-40-32-46(56)35-47(57)33-40)67(27-22-39-15-17-49(68)18-16-39)55-61-25-21-51(63-55)43-12-7-9-41(31-43)36-65-28-26-58-52(38-65)42-10-5-4-6-11-42/h4-18,20-21,24-25,31-35,48,52-53,58,68H,3,19,22-23,26-30,36-38H2,1-2H3,(H,59,60,62)/t48?,52-,53?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 915.15 g/mol, XLogP of 9.16, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139292877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).