4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol

C39H42N12O2 — CID 130227080

IUPAC4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCCNc1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3nc(N)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2Cc2ccccc2)n1
InChIInChI=1S/C39H42N12O2/c1-2-41-35-46-36(42-22-21-27-13-17-31(52)18-14-27)48-39(47-35)51-24-23-50(26-30(51)25-28-9-5-3-6-10-28)38-45-34(40)44-37(49-38)43-29-15-19-33(20-16-29)53-32-11-7-4-8-12-32/h3-20,30,52H,2,21-26H2,1H3,(H3,40,43,44,45,49)(H2,41,42,46,47,48)
InChIKeyBUPHVDMSFUCANI-UHFFFAOYSA-N
MW710.85 g/mol
LogP5.90
Rot. Bonds14

About 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 130227080) has the molecular formula C39H42N12O2 and a molecular weight of 710.85 g/mol. Its IUPAC name is 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID130227080
Molecular FormulaC39H42N12O2
Molecular Weight710.85 g/mol
Exact Mass710.36
IUPAC Name4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCCNc1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3nc(N)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2Cc2ccccc2)n1
InChIInChI=1S/C39H42N12O2/c1-2-41-35-46-36(42-22-21-27-13-17-31(52)18-14-27)48-39(47-35)51-24-23-50(26-30(51)25-28-9-5-3-6-10-28)38-45-34(40)44-37(49-38)43-29-15-19-33(20-16-29)53-32-11-7-4-8-12-32/h3-20,30,52H,2,21-26H2,1H3,(H3,40,43,44,45,49)(H2,41,42,46,47,48)
InChIKeyBUPHVDMSFUCANI-UHFFFAOYSA-N
XLogP5.90
TPSA175.39 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.85
LogP ≤ 55.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 130227080) is 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is CCNc1nc(NCCc2ccc(O)cc2)nc(N2CCN(c3nc(N)nc(Nc4ccc(Oc5ccccc5)cc4)n3)CC2Cc2ccccc2)n1.
What is the InChIKey of 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is BUPHVDMSFUCANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N12O2/c1-2-41-35-46-36(42-22-21-27-13-17-31(52)18-14-27)48-39(47-35)51-24-23-50(26-30(51)25-28-9-5-3-6-10-28)38-45-34(40)44-37(49-38)43-29-15-19-33(20-16-29)53-32-11-7-4-8-12-32/h3-20,30,52H,2,21-26H2,1H3,(H3,40,43,44,45,49)(H2,41,42,46,47,48).
What are the key properties of 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 710.85 g/mol, XLogP of 5.90, 14 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[4-[4-amino-6-(4-phenoxyanilino)-1,3,5-triazin-2-yl]-2-benzylpiperazin-1-yl]-6-(ethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 130227080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).