3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol

C51H61FN10O — CID 139292878

IUPAC3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cccc(F)c3)C(c3ccc(C)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3C[C@H](C)NC[C@@H]3C)n2)c1)[C@H]1CCNC1
InChIInChI=1S/C51H61FN10O/c1-5-60(44-18-22-53-32-44)34-40-11-6-12-41(27-40)47-19-25-56-51(59-47)61(26-21-39-9-7-13-43(52)28-39)49(62-33-36(3)57-31-37(62)4)42-16-15-35(2)46(30-42)48-20-24-55-50(58-48)54-23-17-38-10-8-14-45(63)29-38/h6-16,19-20,24-25,27-30,36-37,44,49,53,57,63H,5,17-18,21-23,26,31-34H2,1-4H3,(H,54,55,58)/t36-,37-,44-,49?/m0/s1
InChIKeyPDMHOHHXICMLDN-RTPGGUSJSA-N
MW849.12 g/mol
LogP8.02
Rot. Bonds17

About 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol

3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 139292878) has the molecular formula C51H61FN10O and a molecular weight of 849.12 g/mol. Its IUPAC name is 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID139292878
Molecular FormulaC51H61FN10O
Molecular Weight849.12 g/mol
Exact Mass848.50
IUPAC Name3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cccc(F)c3)C(c3ccc(C)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3C[C@H](C)NC[C@@H]3C)n2)c1)[C@H]1CCNC1
InChIInChI=1S/C51H61FN10O/c1-5-60(44-18-22-53-32-44)34-40-11-6-12-41(27-40)47-19-25-56-51(59-47)61(26-21-39-9-7-13-43(52)28-39)49(62-33-36(3)57-31-37(62)4)42-16-15-35(2)46(30-42)48-20-24-55-50(58-48)54-23-17-38-10-8-14-45(63)29-38/h6-16,19-20,24-25,27-30,36-37,44,49,53,57,63H,5,17-18,21-23,26,31-34H2,1-4H3,(H,54,55,58)/t36-,37-,44-,49?/m0/s1
InChIKeyPDMHOHHXICMLDN-RTPGGUSJSA-N
XLogP8.02
TPSA117.60 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.12
LogP ≤ 58.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 139292878) is 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCN(Cc1cccc(-c2ccnc(N(CCc3cccc(F)c3)C(c3ccc(C)c(-c4ccnc(NCCc5cccc(O)c5)n4)c3)N3C[C@H](C)NC[C@@H]3C)n2)c1)[C@H]1CCNC1.
What is the InChIKey of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is PDMHOHHXICMLDN-RTPGGUSJSA-N. The full InChI is InChI=1S/C51H61FN10O/c1-5-60(44-18-22-53-32-44)34-40-11-6-12-41(27-40)47-19-25-56-51(59-47)61(26-21-39-9-7-13-43(52)28-39)49(62-33-36(3)57-31-37(62)4)42-16-15-35(2)46(30-42)48-20-24-55-50(58-48)54-23-17-38-10-8-14-45(63)29-38/h6-16,19-20,24-25,27-30,36-37,44,49,53,57,63H,5,17-18,21-23,26,31-34H2,1-4H3,(H,54,55,58)/t36-,37-,44-,49?/m0/s1.
What are the key properties of 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol?
3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 849.12 g/mol, XLogP of 8.02, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[5-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]-[[4-[3-[[ethyl-[(3S)-pyrrolidin-3-yl]amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-fluorophenyl)ethyl]amino]methyl]-2-methylphenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 139292878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).