1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one

C27H36N10O2 — CID 123476306

IUPAC1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one
SMILESCOc1ccc(CNc2nc(NCc3ccc(CN4CCN(C)CC4)cc3)nc(NN3CNC(=O)C3)n2)cc1
InChIInChI=1S/C27H36N10O2/c1-35-11-13-36(14-12-35)17-22-5-3-20(4-6-22)15-28-25-31-26(29-16-21-7-9-23(39-2)10-8-21)33-27(32-25)34-37-18-24(38)30-19-37/h3-10H,11-19H2,1-2H3,(H,30,38)(H3,28,29,31,32,33,34)
InChIKeyDUVZOKDKENJHJB-UHFFFAOYSA-N
MW532.65 g/mol
LogP1.57
Rot. Bonds11

About 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one

1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one (PubChem CID 123476306) has the molecular formula C27H36N10O2 and a molecular weight of 532.65 g/mol. Its IUPAC name is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one.

Molecular Properties

Compound Name1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one
PubChem CID123476306
Molecular FormulaC27H36N10O2
Molecular Weight532.65 g/mol
Exact Mass532.30
IUPAC Name1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one
SMILESCOc1ccc(CNc2nc(NCc3ccc(CN4CCN(C)CC4)cc3)nc(NN3CNC(=O)C3)n2)cc1
InChIInChI=1S/C27H36N10O2/c1-35-11-13-36(14-12-35)17-22-5-3-20(4-6-22)15-28-25-31-26(29-16-21-7-9-23(39-2)10-8-21)33-27(32-25)34-37-18-24(38)30-19-37/h3-10H,11-19H2,1-2H3,(H,30,38)(H3,28,29,31,32,33,34)
InChIKeyDUVZOKDKENJHJB-UHFFFAOYSA-N
XLogP1.57
TPSA122.81 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 51.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one with MolForge

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Related Compounds

4-hydroxy-1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-(4-methylpiperazin-1-yl)phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-2-one
CID 123791506
N-[(2,4-dimethoxyphenyl)methyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methanamine
CID 51119412
1-[[4-[(4-methoxyphenyl)methylamino]-6-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]-1,3,5-triazin-2-yl]methyl]pyrrolidine-2,4-dione
CID 157447017
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
1-(4-methoxyphenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]benzimidazol-5-amine
CID 66794145
2-N-[(4-methoxyphenyl)methyl]-6-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 66507321
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
5-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-[(4-methoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-methylimidazolidine-2,4-dione
CID 56967180
N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-3-oxopiperazine-1-carboxamide
CID 136579572
4-[(4-fluoropiperidin-1-yl)methyl]-N-[(4-methoxyphenyl)methyl]aniline
CID 170160185
1-[4-[(4-methoxyphenyl)methylamino]piperidin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 170861378
3-[(4-methoxyphenyl)methylamino]-4-(pyridin-4-ylmethylamino)cyclobut-3-ene-1,2-dione
CID 53369414

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one?
The IUPAC name of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one (CID 123476306) is 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one.
What is the SMILES notation for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one?
The canonical SMILES for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one is COc1ccc(CNc2nc(NCc3ccc(CN4CCN(C)CC4)cc3)nc(NN3CNC(=O)C3)n2)cc1.
What is the InChIKey of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one?
The InChIKey is DUVZOKDKENJHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N10O2/c1-35-11-13-36(14-12-35)17-22-5-3-20(4-6-22)15-28-25-31-26(29-16-21-7-9-23(39-2)10-8-21)33-27(32-25)34-37-18-24(38)30-19-37/h3-10H,11-19H2,1-2H3,(H,30,38)(H3,28,29,31,32,33,34).
What are the key properties of 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one?
1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one has a molecular weight of 532.65 g/mol, XLogP of 1.57, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-methoxyphenyl)methylamino]-6-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methylamino]-1,3,5-triazin-2-yl]amino]imidazolidin-4-one is sourced from PubChem (CID 123476306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).