4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

C21H26N8S — CID 159041446

IUPAC4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(Sc3cccc(N)c3)n2)CC1
InChIInChI=1S/C21H26N8S/c1-28-7-9-29(10-8-28)20-25-19(24-18-11-15(13-23-18)14-5-6-14)26-21(27-20)30-17-4-2-3-16(22)12-17/h2-4,11-12,14H,5-10,13,22H2,1H3,(H,23,24,25,26,27)
InChIKeyCRUCUTJTHNJYGY-UHFFFAOYSA-N
MW422.56 g/mol
LogP2.52
Rot. Bonds5

About 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine

4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 159041446) has the molecular formula C21H26N8S and a molecular weight of 422.56 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID159041446
Molecular FormulaC21H26N8S
Molecular Weight422.56 g/mol
Exact Mass422.20
IUPAC Name4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(Sc3cccc(N)c3)n2)CC1
InChIInChI=1S/C21H26N8S/c1-28-7-9-29(10-8-28)20-25-19(24-18-11-15(13-23-18)14-5-6-14)26-21(27-20)30-17-4-2-3-16(22)12-17/h2-4,11-12,14H,5-10,13,22H2,1H3,(H,23,24,25,26,27)
InChIKeyCRUCUTJTHNJYGY-UHFFFAOYSA-N
XLogP2.52
TPSA95.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.56
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 159041446) is 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(NC3=NCC(C4CC4)=C3)nc(Sc3cccc(N)c3)n2)CC1.
What is the InChIKey of 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is CRUCUTJTHNJYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8S/c1-28-7-9-29(10-8-28)20-25-19(24-18-11-15(13-23-18)14-5-6-14)26-21(27-20)30-17-4-2-3-16(22)12-17/h2-4,11-12,14H,5-10,13,22H2,1H3,(H,23,24,25,26,27).
What are the key properties of 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 422.56 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 159041446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).