1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone

C29H31N7O — CID 162132037

IUPAC1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
SMILESCc1cccc(C)c1-c1nc(Nc2cc(C(=O)Cc3ccccc3)ccn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C29H31N7O/c1-20-8-7-9-21(2)26(20)27-32-28(34-29(33-27)36-16-14-35(3)15-17-36)31-25-19-23(12-13-30-25)24(37)18-22-10-5-4-6-11-22/h4-13,19H,14-18H2,1-3H3,(H,30,31,32,33,34)
InChIKeyLFERYTZYFSGYEQ-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.47
Rot. Bonds7

About 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone

1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone (PubChem CID 162132037) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone.

Molecular Properties

Compound Name1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
PubChem CID162132037
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
SMILESCc1cccc(C)c1-c1nc(Nc2cc(C(=O)Cc3ccccc3)ccn2)nc(N2CCN(C)CC2)n1
InChIInChI=1S/C29H31N7O/c1-20-8-7-9-21(2)26(20)27-32-28(34-29(33-27)36-16-14-35(3)15-17-36)31-25-19-23(12-13-30-25)24(37)18-22-10-5-4-6-11-22/h4-13,19H,14-18H2,1-3H3,(H,30,31,32,33,34)
InChIKeyLFERYTZYFSGYEQ-UHFFFAOYSA-N
XLogP4.47
TPSA87.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone with MolForge

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Related Compounds

1-[2-[[4-(3-chloro-4-fluorophenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone
CID 160886652
1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]octan-1-one
CID 161152258
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]pyridine-4-carboxamide
CID 70816172
1-[2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]pent-4-yn-1-one
CID 159698682
2-[[4-(5-chlorothiophen-2-yl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-phenylpyridine-4-carboxamide
CID 70815918
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(4-methylphenyl)pyridine-4-carboxamide
CID 70815864
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-prop-2-enylpyridine-4-carboxamide
CID 88995125
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
2-[[4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(6-fluoro-2-methylcyclohexa-1,3-dien-1-yl)pyridine-4-carboxamide
CID 91359760
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-(3-benzyl-2-pyridinyl)-4-ethyl-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 70815563
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?
The IUPAC name of 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone (CID 162132037) is 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone.
What is the SMILES notation for 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?
The canonical SMILES for 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone is Cc1cccc(C)c1-c1nc(Nc2cc(C(=O)Cc3ccccc3)ccn2)nc(N2CCN(C)CC2)n1.
What is the InChIKey of 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?
The InChIKey is LFERYTZYFSGYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-20-8-7-9-21(2)26(20)27-32-28(34-29(33-27)36-16-14-35(3)15-17-36)31-25-19-23(12-13-30-25)24(37)18-22-10-5-4-6-11-22/h4-13,19H,14-18H2,1-3H3,(H,30,31,32,33,34).
What are the key properties of 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone?
1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone has a molecular weight of 493.62 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(2,6-dimethylphenyl)-6-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-4-pyridinyl]-2-phenylethanone is sourced from PubChem (CID 162132037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).