2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine

C24H29N5OS — CID 167515267

IUPAC2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3cc(Nc4cccc(S(C)=O)c4)ccn3)cc2)CC1
InChIInChI=1S/C24H29N5OS/c1-3-28-13-15-29(16-14-28)22-9-7-19(8-10-22)27-24-18-21(11-12-25-24)26-20-5-4-6-23(17-20)31(2)30/h4-12,17-18H,3,13-16H2,1-2H3,(H2,25,26,27)
InChIKeyYCNZQAADIFUOHC-UHFFFAOYSA-N
MW435.60 g/mol
LogP4.45
Rot. Bonds7

About 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine

2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine (PubChem CID 167515267) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine
PubChem CID167515267
Molecular FormulaC24H29N5OS
Molecular Weight435.60 g/mol
Exact Mass435.21
IUPAC Name2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine
SMILESCCN1CCN(c2ccc(Nc3cc(Nc4cccc(S(C)=O)c4)ccn3)cc2)CC1
InChIInChI=1S/C24H29N5OS/c1-3-28-13-15-29(16-14-28)22-9-7-19(8-10-22)27-24-18-21(11-12-25-24)26-20-5-4-6-23(17-20)31(2)30/h4-12,17-18H,3,13-16H2,1-2H3,(H2,25,26,27)
InChIKeyYCNZQAADIFUOHC-UHFFFAOYSA-N
XLogP4.45
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine 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 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine?
The IUPAC name of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine (CID 167515267) is 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine.
What is the SMILES notation for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine?
The canonical SMILES for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine is CCN1CCN(c2ccc(Nc3cc(Nc4cccc(S(C)=O)c4)ccn3)cc2)CC1.
What is the InChIKey of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine?
The InChIKey is YCNZQAADIFUOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-3-28-13-15-29(16-14-28)22-9-7-19(8-10-22)27-24-18-21(11-12-25-24)26-20-5-4-6-23(17-20)31(2)30/h4-12,17-18H,3,13-16H2,1-2H3,(H2,25,26,27).
What are the key properties of 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine?
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine has a molecular weight of 435.60 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-(3-methylsulfinylphenyl)pyridine-2,4-diamine is sourced from PubChem (CID 167515267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).