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

C22H22ClN7OS — CID 158770124

IUPAC4-(4-chlorophenyl)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(Sc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H22ClN7OS/c1-29-8-10-30(11-9-29)21-26-20(25-19-13-15(14-24-19)18-3-2-12-31-18)27-22(28-21)32-17-6-4-16(23)5-7-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26,27,28)
InChIKeyZPBXJAZPRAQMCP-UHFFFAOYSA-N
MW467.99 g/mol
LogP3.93
Rot. Bonds5

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

4-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine (PubChem CID 158770124) has the molecular formula C22H22ClN7OS and a molecular weight of 467.99 g/mol. Its IUPAC name is 4-(4-chlorophenyl)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-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
PubChem CID158770124
Molecular FormulaC22H22ClN7OS
Molecular Weight467.99 g/mol
Exact Mass467.13
IUPAC Name4-(4-chlorophenyl)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(Sc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C22H22ClN7OS/c1-29-8-10-30(11-9-29)21-26-20(25-19-13-15(14-24-19)18-3-2-12-31-18)27-22(28-21)32-17-6-4-16(23)5-7-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26,27,28)
InChIKeyZPBXJAZPRAQMCP-UHFFFAOYSA-N
XLogP3.93
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.99
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
CID 158610745
4-(3-aminophenyl)sulfanyl-N-(3-cyclopropyl-2H-pyrrol-5-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 159041446
N-[3-(4-chlorophenyl)-2H-pyrrol-5-yl]-4-(4-methylpiperazin-1-yl)-6-phenoxy-1,3,5-triazin-2-amine
CID 158021914
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
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
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
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-[(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
4-(4-chlorophenyl)sulfanyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 80873072
[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-thiophen-2-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]methanol
CID 88859233
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]acetamide
CID 88588941

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)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-(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) is 4-(4-chlorophenyl)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-(4-chlorophenyl)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-(4-chlorophenyl)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(Sc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
The InChIKey is ZPBXJAZPRAQMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7OS/c1-29-8-10-30(11-9-29)21-26-20(25-19-13-15(14-24-19)18-3-2-12-31-18)27-22(28-21)32-17-6-4-16(23)5-7-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,25,26,27,28).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[3-(furan-2-yl)-2H-pyrrol-5-yl]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine?
4-(4-chlorophenyl)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 467.99 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)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 158770124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).