4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine

C28H30Cl2N8O2 — CID 156730486

IUPAC4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIInChI=1S/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)
InChIKeyVOZIDBQIYRSKJX-UHFFFAOYSA-N
MW581.51 g/mol
LogP5.89
Rot. Bonds9

About 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 156730486) has the molecular formula C28H30Cl2N8O2 and a molecular weight of 581.51 g/mol. Its IUPAC name is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
PubChem CID156730486
Molecular FormulaC28H30Cl2N8O2
Molecular Weight581.51 g/mol
Exact Mass580.19
IUPAC Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1
InChIInChI=1S/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)
InChIKeyVOZIDBQIYRSKJX-UHFFFAOYSA-N
XLogP5.89
TPSA100.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine 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 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
The IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (CID 156730486) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is CCN1CCN(c2cccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)c2)CC1.
What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is VOZIDBQIYRSKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N8O2/c1-4-37-11-13-38(14-12-37)19-8-5-7-18(15-19)34-28-33-17-32-27(36-28)20-9-6-10-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-10,15-17H,4,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36).
What are the key properties of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine has a molecular weight of 581.51 g/mol, XLogP of 5.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[3-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).