1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one

C22H28N8OS — CID 158877549

IUPAC1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Nc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-4-18(31)13-16-5-7-17(8-6-16)24-19-25-20(28-22-23-14-15(2)32-22)27-21(26-19)30-11-9-29(3)10-12-30/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyPWIYFRBQYNYISS-UHFFFAOYSA-N
MW452.59 g/mol
LogP3.40
Rot. Bonds8

About 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one

1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one (PubChem CID 158877549) has the molecular formula C22H28N8OS and a molecular weight of 452.59 g/mol. Its IUPAC name is 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one
PubChem CID158877549
Molecular FormulaC22H28N8OS
Molecular Weight452.59 g/mol
Exact Mass452.21
IUPAC Name1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(Nc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C22H28N8OS/c1-4-18(31)13-16-5-7-17(8-6-16)24-19-25-20(28-22-23-14-15(2)32-22)27-21(26-19)30-11-9-29(3)10-12-30/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25,26,27,28)
InChIKeyPWIYFRBQYNYISS-UHFFFAOYSA-N
XLogP3.40
TPSA99.17 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one with MolForge

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Related Compounds

N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]benzamide
CID 88588919
N-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]phenyl]propanamide
CID 88588953
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
1-cyclopropyl-2-[4-[[4-[(5-methyl-1,3-thiazol-2-yl)amino]-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]sulfanyl]phenyl]ethanone
CID 158504168
N-cyclopropyl-4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]sulfanyl]benzamide
CID 88588867
N-[(4-fluorophenyl)methyl]-2-[2-[[4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazol-5-yl]acetamide
CID 88917266
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-[[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
5-methyl-N-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 139474272
N-(4-ethylphenyl)-4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxamide
CID 46345530
N-(4-ethylphenyl)-6-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109325780

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one?
The IUPAC name of 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one (CID 158877549) is 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one.
What is the SMILES notation for 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one?
The canonical SMILES for 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one is CCC(=O)Cc1ccc(Nc2nc(Nc3ncc(C)s3)nc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one?
The InChIKey is PWIYFRBQYNYISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N8OS/c1-4-18(31)13-16-5-7-17(8-6-16)24-19-25-20(28-22-23-14-15(2)32-22)27-21(26-19)30-11-9-29(3)10-12-30/h5-8,14H,4,9-13H2,1-3H3,(H2,23,24,25,26,27,28).
What are the key properties of 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one?
1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one has a molecular weight of 452.59 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(4-methylpiperazin-1-yl)-6-[(5-methyl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]amino]phenyl]butan-2-one is sourced from PubChem (CID 158877549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).