2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

C61H73Cl2N11O2 — CID 155117195

IUPAC2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN1CCC(N(CC)Cc2cccc(-c3ccnc(NCCc4ccc(Oc5cnc(NCCc6ccc(O)c(Cl)c6)nc5-c5cccc(CN(CC)C6CCN(Cc7ccncc7)CC6)c5)c(Cl)c4)n3)c2)CC1
InChIInChI=1S/C61H73Cl2N11O2/c1-4-31-71-32-22-51(23-33-71)73(5-2)42-47-9-7-11-49(36-47)55-21-30-67-60(69-55)65-28-20-45-14-16-57(54(63)39-45)76-58-40-68-61(66-29-19-44-13-15-56(75)53(62)38-44)70-59(58)50-12-8-10-48(37-50)43-74(6-3)52-24-34-72(35-25-52)41-46-17-26-64-27-18-46/h7-18,21,26-27,30,36-40,51-52,75H,4-6,19-20,22-25,28-29,31-35,41-43H2,1-3H3,(H,65,67,69)(H,66,68,70)
InChIKeyQEVKAIYXPFOFCF-UHFFFAOYSA-N
MW1063.24 g/mol
LogP12.29
Rot. Bonds24

About 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol

2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 155117195) has the molecular formula C61H73Cl2N11O2 and a molecular weight of 1063.24 g/mol. Its IUPAC name is 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
PubChem CID155117195
Molecular FormulaC61H73Cl2N11O2
Molecular Weight1063.24 g/mol
Exact Mass1061.53
IUPAC Name2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
SMILESCCCN1CCC(N(CC)Cc2cccc(-c3ccnc(NCCc4ccc(Oc5cnc(NCCc6ccc(O)c(Cl)c6)nc5-c5cccc(CN(CC)C6CCN(Cc7ccncc7)CC6)c5)c(Cl)c4)n3)c2)CC1
InChIInChI=1S/C61H73Cl2N11O2/c1-4-31-71-32-22-51(23-33-71)73(5-2)42-47-9-7-11-49(36-47)55-21-30-67-60(69-55)65-28-20-45-14-16-57(54(63)39-45)76-58-40-68-61(66-29-19-44-13-15-56(75)53(62)38-44)70-59(58)50-12-8-10-48(37-50)43-74(6-3)52-24-34-72(35-25-52)41-46-17-26-64-27-18-46/h7-18,21,26-27,30,36-40,51-52,75H,4-6,19-20,22-25,28-29,31-35,41-43H2,1-3H3,(H,65,67,69)(H,66,68,70)
InChIKeyQEVKAIYXPFOFCF-UHFFFAOYSA-N
XLogP12.29
TPSA130.93 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001063.24
LogP ≤ 512.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol (CID 155117195) is 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is CCCN1CCC(N(CC)Cc2cccc(-c3ccnc(NCCc4ccc(Oc5cnc(NCCc6ccc(O)c(Cl)c6)nc5-c5cccc(CN(CC)C6CCN(Cc7ccncc7)CC6)c5)c(Cl)c4)n3)c2)CC1.
What is the InChIKey of 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is QEVKAIYXPFOFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H73Cl2N11O2/c1-4-31-71-32-22-51(23-33-71)73(5-2)42-47-9-7-11-49(36-47)55-21-30-67-60(69-55)65-28-20-45-14-16-57(54(63)39-45)76-58-40-68-61(66-29-19-44-13-15-56(75)53(62)38-44)70-59(58)50-12-8-10-48(37-50)43-74(6-3)52-24-34-72(35-25-52)41-46-17-26-64-27-18-46/h7-18,21,26-27,30,36-40,51-52,75H,4-6,19-20,22-25,28-29,31-35,41-43H2,1-3H3,(H,65,67,69)(H,66,68,70).
What are the key properties of 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 1063.24 g/mol, XLogP of 12.29, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[[5-[2-chloro-4-[2-[[4-[3-[[ethyl-(1-propylpiperidin-4-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenoxy]-4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 155117195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).