[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone

C25H31N7O2 — CID 58309920

IUPAC[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(C)c(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)c(C)c2)cn1
InChIInChI=1S/C25H31N7O2/c1-16-13-21(23(34)20-6-5-18(3)26-15-20)14-17(2)22(16)29-24-27-19(4)28-25(30-24)32-9-7-31(8-10-32)11-12-33/h5-6,13-15,33H,7-12H2,1-4H3,(H,27,28,29,30)
InChIKeyKHSKZDWJTOSSQT-UHFFFAOYSA-N
MW461.57 g/mol
LogP2.59
Rot. Bonds7

About [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone

[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 58309920) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone
PubChem CID58309920
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)c2cc(C)c(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)c(C)c2)cn1
InChIInChI=1S/C25H31N7O2/c1-16-13-21(23(34)20-6-5-18(3)26-15-20)14-17(2)22(16)29-24-27-19(4)28-25(30-24)32-9-7-31(8-10-32)11-12-33/h5-6,13-15,33H,7-12H2,1-4H3,(H,27,28,29,30)
InChIKeyKHSKZDWJTOSSQT-UHFFFAOYSA-N
XLogP2.59
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone with MolForge

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Related Compounds

2-[4-[4-[[5-[hydroxy-(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600532
2-[4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-oxazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 91341896
2-[4-[4-methyl-6-[[5-(4-methylphenoxy)-2-pyridinyl]amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600463
2-[4-[4-[[5-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600478
2-[4-[4-[4-(4-fluorophenyl)sulfanylanilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600465
2-[4-[4-methyl-6-[4-[4-(trifluoromethyl)phenyl]anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600474
[4-[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]phenoxy]phenyl]-[(2S)-1-iodopyrrolidin-2-yl]methanone
CID 59600348
2-[4-[4-methyl-6-[(5-naphthalen-1-yl-1,3-thiazol-2-yl)amino]-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600406
N-(2-chloro-6-methylphenyl)-6-[[4-(3,4-difluorophenyl)-6-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]pyridine-3-carboxamide
CID 70815459
4-methyl-6-thiomorpholin-4-yl-N-(2,4,6-trimethylphenyl)-1,3,5-triazin-2-amine
CID 10496614
2-[4-[4-[4-[(4-chlorophenyl)methyl]-2-(trifluoromethyl)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 58309958
2-[4-[4-[4-(1,3-benzodioxol-5-yloxy)anilino]-6-methyl-1,3,5-triazin-2-yl]piperazin-1-yl]ethanol
CID 59600302

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone (CID 58309920) is [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)c2cc(C)c(Nc3nc(C)nc(N4CCN(CCO)CC4)n3)c(C)c2)cn1.
What is the InChIKey of [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is KHSKZDWJTOSSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-16-13-21(23(34)20-6-5-18(3)26-15-20)14-17(2)22(16)29-24-27-19(4)28-25(30-24)32-9-7-31(8-10-32)11-12-33/h5-6,13-15,33H,7-12H2,1-4H3,(H,27,28,29,30).
What are the key properties of [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone?
[4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 461.57 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(2-hydroxyethyl)piperazin-1-yl]-6-methyl-1,3,5-triazin-2-yl]amino]-3,5-dimethylphenyl]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 58309920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).