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

C22H24N8OS — CID 160724582

IUPAC4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(Sc3cccc(N)c3)n2)CC1
InChIInChI=1S/C22H24N8OS/c1-29-7-9-30(10-8-29)21-26-20(25-19-12-15(14-24-19)18-6-3-11-31-18)27-22(28-21)32-17-5-2-4-16(23)13-17/h2-6,11-13H,7-10,14,23H2,1H3,(H,24,25,26,27,28)
InChIKeyLXKXSIZGOPVVKB-UHFFFAOYSA-N
MW448.56 g/mol
LogP2.86
Rot. Bonds5

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

4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 160724582) has the molecular formula C22H24N8OS and a molecular weight of 448.56 g/mol. Its IUPAC name is 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID160724582
Molecular FormulaC22H24N8OS
Molecular Weight448.56 g/mol
Exact Mass448.18
IUPAC Name4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
SMILESCN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(Sc3cccc(N)c3)n2)CC1
InChIInChI=1S/C22H24N8OS/c1-29-7-9-30(10-8-29)21-26-20(25-19-12-15(14-24-19)18-6-3-11-31-18)27-22(28-21)32-17-5-2-4-16(23)13-17/h2-6,11-13H,7-10,14,23H2,1H3,(H,24,25,26,27,28)
InChIKeyLXKXSIZGOPVVKB-UHFFFAOYSA-N
XLogP2.86
TPSA108.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 158770124
4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 159041446
4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
CID 158610745
2-[4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propan-2-yl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
CID 159150999
6-[(4,7-difluoro-2-methyl-1H-inden-5-yl)oxy]-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 159679626
2-[4-[4-(3-aminophenyl)sulfanyl-6-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 88588882
N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(3-propyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
CID 161349114
N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine
CID 158021914
5-(5,7-dichlorocyclohepta-1,2,4,6-tetraen-1-yl)-N-[4-(4-methylpiperazin-1-yl)-6-phenylsulfanyl-1,3,5-triazin-2-yl]-1,3-thiazol-2-amine
CID 90890991
4-(furan-2-yl)-2-(4-methylpiperazin-1-yl)-6-thiophen-2-ylpyrimidine
CID 10449071
4-(1-benzothiophen-2-yl)-6-(furan-2-yl)-2-(4-methylpiperazin-1-yl)pyrimidine
CID 10785771
4-[(E)-2-(3-chlorophenyl)ethenyl]-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methyl-1,4-diazepan-1-yl)-1,3,5-triazin-2-amine
CID 158199669

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-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-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (CID 160724582) is 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-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-(furan-2-yl)-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-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is CN1CCN(c2nc(NC3=NCC(c4ccco4)=C3)nc(Sc3cccc(N)c3)n2)CC1.
What is the InChIKey of 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is LXKXSIZGOPVVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8OS/c1-29-7-9-30(10-8-29)21-26-20(25-19-12-15(14-24-19)18-6-3-11-31-18)27-22(28-21)32-17-5-2-4-16(23)13-17/h2-6,11-13H,7-10,14,23H2,1H3,(H,24,25,26,27,28).
What are the key properties of 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine has a molecular weight of 448.56 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 160724582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).