4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol

C24H25N7OS — CID 158610745

IUPAC4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
SMILESCN1CCN(c2nc(NC3=NCC(c4ccccc4)=C3)nc(Sc3ccc(O)cc3)n2)CC1
InChIInChI=1S/C24H25N7OS/c1-30-11-13-31(14-12-30)23-27-22(28-24(29-23)33-20-9-7-19(32)8-10-20)26-21-15-18(16-25-21)17-5-3-2-4-6-17/h2-10,15,32H,11-14,16H2,1H3,(H,25,26,27,28,29)
InChIKeyNKSSAZATPOOOQS-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.39
Rot. Bonds5

About 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol

4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol (PubChem CID 158610745) has the molecular formula C24H25N7OS and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol.

Molecular Properties

Compound Name4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
PubChem CID158610745
Molecular FormulaC24H25N7OS
Molecular Weight459.58 g/mol
Exact Mass459.18
IUPAC Name4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol
SMILESCN1CCN(c2nc(NC3=NCC(c4ccccc4)=C3)nc(Sc3ccc(O)cc3)n2)CC1
InChIInChI=1S/C24H25N7OS/c1-30-11-13-31(14-12-30)23-27-22(28-24(29-23)33-20-9-7-19(32)8-10-20)26-21-15-18(16-25-21)17-5-3-2-4-6-17/h2-10,15,32H,11-14,16H2,1H3,(H,25,26,27,28,29)
InChIKeyNKSSAZATPOOOQS-UHFFFAOYSA-N
XLogP3.39
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol 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-(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
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
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-(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
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-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-phenyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]cyclopropanecarboxamide
CID 88860936
2-[[4-[(3-cyclopropyl-2H-pyrrol-5-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-2-phenylethanol
CID 160622520
N-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]benzamide
CID 88588989
2-[4-[[4-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]sulfanyl]phenyl]-1-phenylethanone
CID 158633777
[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-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol?
The IUPAC name of 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol (CID 158610745) is 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol.
What is the SMILES notation for 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol?
The canonical SMILES for 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol is CN1CCN(c2nc(NC3=NCC(c4ccccc4)=C3)nc(Sc3ccc(O)cc3)n2)CC1.
What is the InChIKey of 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol?
The InChIKey is NKSSAZATPOOOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7OS/c1-30-11-13-31(14-12-30)23-27-22(28-24(29-23)33-20-9-7-19(32)8-10-20)26-21-15-18(16-25-21)17-5-3-2-4-6-17/h2-10,15,32H,11-14,16H2,1H3,(H,25,26,27,28,29).
What are the key properties of 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol?
4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol has a molecular weight of 459.58 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-methylpiperazin-1-yl)-6-[(3-phenyl-2H-pyrrol-5-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenol is sourced from PubChem (CID 158610745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).