4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol

C41H41N17O3 — CID 167063833

IUPAC4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESCCOc1ncccc1-n1cnc2c(Nc3ncc(-n4cnc5c(N)nc(N6CCN(c7ccc(O)cc7)CC6)nc54)cn3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C41H41N17O3/c1-2-61-38-31(4-3-13-43-38)58-25-47-33-35(50-41(52-37(33)58)56-20-16-54(17-21-56)27-7-11-30(60)12-8-27)49-39-44-22-28(23-45-39)57-24-46-32-34(42)48-40(51-36(32)57)55-18-14-53(15-19-55)26-5-9-29(59)10-6-26/h3-13,22-25,59-60H,2,14-21H2,1H3,(H2,42,48,51)(H,44,45,49,50,52)
InChIKeyCWEMNRAGXZKSLI-UHFFFAOYSA-N
MW819.90 g/mol
LogP3.92
Rot. Bonds10

About 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol

4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol (PubChem CID 167063833) has the molecular formula C41H41N17O3 and a molecular weight of 819.90 g/mol. Its IUPAC name is 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol.

Molecular Properties

Compound Name4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol
PubChem CID167063833
Molecular FormulaC41H41N17O3
Molecular Weight819.90 g/mol
Exact Mass819.36
IUPAC Name4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol
SMILESCCOc1ncccc1-n1cnc2c(Nc3ncc(-n4cnc5c(N)nc(N6CCN(c7ccc(O)cc7)CC6)nc54)cn3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
InChIInChI=1S/C41H41N17O3/c1-2-61-38-31(4-3-13-43-38)58-25-47-33-35(50-41(52-37(33)58)56-20-16-54(17-21-56)27-7-11-30(60)12-8-27)49-39-44-22-28(23-45-39)57-24-46-32-34(42)48-40(51-36(32)57)55-18-14-53(15-19-55)26-5-9-29(59)10-6-26/h3-13,22-25,59-60H,2,14-21H2,1H3,(H2,42,48,51)(H,44,45,49,50,52)
InChIKeyCWEMNRAGXZKSLI-UHFFFAOYSA-N
XLogP3.92
TPSA226.57 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.90
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol?
The IUPAC name of 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol (CID 167063833) is 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol.
What is the SMILES notation for 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol?
The canonical SMILES for 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol is CCOc1ncccc1-n1cnc2c(Nc3ncc(-n4cnc5c(N)nc(N6CCN(c7ccc(O)cc7)CC6)nc54)cn3)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.
What is the InChIKey of 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol?
The InChIKey is CWEMNRAGXZKSLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N17O3/c1-2-61-38-31(4-3-13-43-38)58-25-47-33-35(50-41(52-37(33)58)56-20-16-54(17-21-56)27-7-11-30(60)12-8-27)49-39-44-22-28(23-45-39)57-24-46-32-34(42)48-40(51-36(32)57)55-18-14-53(15-19-55)26-5-9-29(59)10-6-26/h3-13,22-25,59-60H,2,14-21H2,1H3,(H2,42,48,51)(H,44,45,49,50,52).
What are the key properties of 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol?
4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol has a molecular weight of 819.90 g/mol, XLogP of 3.92, 10 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-amino-9-[2-[[9-(2-ethoxy-3-pyridinyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]purin-6-yl]amino]pyrimidin-5-yl]purin-2-yl]piperazin-1-yl]phenol is sourced from PubChem (CID 167063833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).