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

C28H30Cl2N8O2 — CID 156730485

IUPAC4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
InChIInChI=1S/C28H30Cl2N8O2/c1-4-37-12-14-38(15-13-37)19-9-7-18(8-10-19)34-28-33-17-32-27(36-28)20-6-5-11-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-11,16-17H,4,12-15H2,1-3H3,(H,31,35)(H,32,33,34,36)
InChIKeyQVPHYLGGPUFPEQ-UHFFFAOYSA-N
MW581.51 g/mol
LogP5.89
Rot. Bonds9

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

4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (PubChem CID 156730485) 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-[4-(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-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
PubChem CID156730485
Molecular FormulaC28H30Cl2N8O2
Molecular Weight581.51 g/mol
Exact Mass580.19
IUPAC Name4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine
SMILESCCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1
InChIInChI=1S/C28H30Cl2N8O2/c1-4-37-12-14-38(15-13-37)19-9-7-18(8-10-19)34-28-33-17-32-27(36-28)20-6-5-11-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-11,16-17H,4,12-15H2,1-3H3,(H,31,35)(H,32,33,34,36)
InChIKeyQVPHYLGGPUFPEQ-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(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-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine (CID 156730485) is 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(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-[4-(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-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is CCN1CCN(c2ccc(Nc3ncnc(-c4cccnc4Nc4c(Cl)c(OC)cc(OC)c4Cl)n3)cc2)CC1.
What is the InChIKey of 4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
The InChIKey is QVPHYLGGPUFPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N8O2/c1-4-37-12-14-38(15-13-37)19-9-7-18(8-10-19)34-28-33-17-32-27(36-28)20-6-5-11-31-26(20)35-25-23(29)21(39-2)16-22(40-3)24(25)30/h5-11,16-17H,4,12-15H2,1-3H3,(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-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine?
4-[2-(2,6-dichloro-3,5-dimethoxyanilino)-3-pyridinyl]-N-[4-(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-[4-(4-ethylpiperazin-1-yl)phenyl]-1,3,5-triazin-2-amine is sourced from PubChem (CID 156730485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).