6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)

C35H41N7O8 — CID 67856394

IUPAC6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H33N7.2C4H4O4/c1-3-17-28-25-31-26(29-18-4-2)33-27(32-25)34-19-15-23(16-20-34)30-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*5-3(6)1-2-4(7)8/h3-14,23-24,30H,1-2,15-20H2,(H2,28,29,31,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyCHLOVKXYLZJEMD-LVEZLNDCSA-N
MW687.75 g/mol
LogP3.84
Rot. Bonds15

About 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)

6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) (PubChem CID 67856394) has the molecular formula C35H41N7O8 and a molecular weight of 687.75 g/mol. Its IUPAC name is 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid).

Molecular Properties

Compound Name6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)
PubChem CID67856394
Molecular FormulaC35H41N7O8
Molecular Weight687.75 g/mol
Exact Mass687.30
IUPAC Name6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)
SMILESC=CCNc1nc(NCC=C)nc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C27H33N7.2C4H4O4/c1-3-17-28-25-31-26(29-18-4-2)33-27(32-25)34-19-15-23(16-20-34)30-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*5-3(6)1-2-4(7)8/h3-14,23-24,30H,1-2,15-20H2,(H2,28,29,31,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyCHLOVKXYLZJEMD-LVEZLNDCSA-N
XLogP3.84
TPSA227.20 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.75
LogP ≤ 53.84
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)?
The IUPAC name of 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) (CID 67856394) is 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid).
What is the SMILES notation for 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)?
The canonical SMILES for 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) is C=CCNc1nc(NCC=C)nc(N2CCC(NC(c3ccccc3)c3ccccc3)CC2)n1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)?
The InChIKey is CHLOVKXYLZJEMD-LVEZLNDCSA-N. The full InChI is InChI=1S/C27H33N7.2C4H4O4/c1-3-17-28-25-31-26(29-18-4-2)33-27(32-25)34-19-15-23(16-20-34)30-24(21-11-7-5-8-12-21)22-13-9-6-10-14-22;2*5-3(6)1-2-4(7)8/h3-14,23-24,30H,1-2,15-20H2,(H2,28,29,31,32,33);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid)?
6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) has a molecular weight of 687.75 g/mol, XLogP of 3.84, 15 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzhydrylamino)piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine;bis((E)-but-2-enedioic acid) is sourced from PubChem (CID 67856394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).