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'}

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Related Compounds

N-[4-(4-ethylpiperazin-1-yl)phenyl]tetrazolo[1,5-b]pyridazin-6-amine
CID 17488067
6-(4-ethylpiperazin-1-yl)-2-methyl-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-4-amine
CID 112870948
4-(4-ethylpiperazin-1-yl)-N-(4-pyrrolidin-1-ylphenyl)pyrimidin-2-amine
CID 112888331
N-(3-acetamidophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208668
N-ethyl-4-(4-ethylpiperazin-1-yl)pyridin-2-amine
CID 113367464
6-(4-ethylpiperazin-1-yl)-2-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 112870952
4-(4-ethylpiperazin-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidin-2-amine
CID 112888335
N-[3-(4-ethylpiperazin-1-yl)phenyl]-2-(5-fluoro-2-pyridinyl)pyrimidin-4-amine
CID 166364325
4-(benzylamino)-6-[4-(4-ethylpiperazin-1-yl)anilino]pyridine-3-carboxamide;carbon dioxide
CID 158000288
2-N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 66669998
6-[2-[[(4Z)-2,4-dimethylhepta-2,4-dien-6-yn-3-yl]amino]imidazol-1-yl]-N-[4-(4-ethylpiperazin-1-yl)phenyl]pyrimidin-4-amine
CID 130316502
N-(3-chlorophenyl)-4-(4-ethylpiperazin-1-yl)pyridine-2-carboxamide
CID 109208641

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).