5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

C52H64N10O3 — CID 139292629

IUPAC5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cccc(OC)c3)C(c3cccc(-c4ccnc(NCCc5ccc(OC)c(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNCC1
InChIInChI=1S/C52H64N10O3/c1-5-60(44-18-23-53-24-19-44)36-40-10-6-11-41(31-40)47-21-27-57-52(59-47)62(29-22-38-9-7-14-45(32-38)64-3)50(61-30-28-54-35-37(61)2)43-13-8-12-42(34-43)46-20-26-56-51(58-46)55-25-17-39-15-16-49(65-4)48(63)33-39/h6-16,20-21,26-27,31-34,37,44,50,53-54,63H,5,17-19,22-25,28-30,35-36H2,1-4H3,(H,55,56,58)/t37-,50?/m0/s1
InChIKeyUWQQUIYZBJFWPR-WKHKTDQMSA-N
MW877.15 g/mol
LogP7.59
Rot. Bonds19

About 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol

5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (PubChem CID 139292629) has the molecular formula C52H64N10O3 and a molecular weight of 877.15 g/mol. Its IUPAC name is 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.

Molecular Properties

Compound Name5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
PubChem CID139292629
Molecular FormulaC52H64N10O3
Molecular Weight877.15 g/mol
Exact Mass876.52
IUPAC Name5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol
SMILESCCN(Cc1cccc(-c2ccnc(N(CCc3cccc(OC)c3)C(c3cccc(-c4ccnc(NCCc5ccc(OC)c(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNCC1
InChIInChI=1S/C52H64N10O3/c1-5-60(44-18-23-53-24-19-44)36-40-10-6-11-41(31-40)47-21-27-57-52(59-47)62(29-22-38-9-7-14-45(32-38)64-3)50(61-30-28-54-35-37(61)2)43-13-8-12-42(34-43)46-20-26-56-51(58-46)55-25-17-39-15-16-49(65-4)48(63)33-39/h6-16,20-21,26-27,31-34,37,44,50,53-54,63H,5,17-19,22-25,28-30,35-36H2,1-4H3,(H,55,56,58)/t37-,50?/m0/s1
InChIKeyUWQQUIYZBJFWPR-WKHKTDQMSA-N
XLogP7.59
TPSA136.06 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.15
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The IUPAC name of 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol (CID 139292629) is 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol.
What is the SMILES notation for 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The canonical SMILES for 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is CCN(Cc1cccc(-c2ccnc(N(CCc3cccc(OC)c3)C(c3cccc(-c4ccnc(NCCc5ccc(OC)c(O)c5)n4)c3)N3CCNC[C@@H]3C)n2)c1)C1CCNCC1.
What is the InChIKey of 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
The InChIKey is UWQQUIYZBJFWPR-WKHKTDQMSA-N. The full InChI is InChI=1S/C52H64N10O3/c1-5-60(44-18-23-53-24-19-44)36-40-10-6-11-41(31-40)47-21-27-57-52(59-47)62(29-22-38-9-7-14-45(32-38)64-3)50(61-30-28-54-35-37(61)2)43-13-8-12-42(34-43)46-20-26-56-51(58-46)55-25-17-39-15-16-49(65-4)48(63)33-39/h6-16,20-21,26-27,31-34,37,44,50,53-54,63H,5,17-19,22-25,28-30,35-36H2,1-4H3,(H,55,56,58)/t37-,50?/m0/s1.
What are the key properties of 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol?
5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol has a molecular weight of 877.15 g/mol, XLogP of 7.59, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[[4-[3-[[[4-[3-[[ethyl(piperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]-[2-(3-methoxyphenyl)ethyl]amino]-[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]-2-methoxyphenol is sourced from PubChem (CID 139292629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).