[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C25H31N7O2 — CID 35221728

IUPAC[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C25H31N7O2/c1-17(2)18-8-10-19(11-9-18)23(33)32-14-12-31(13-15-32)16-22-28-24(26)30-25(29-22)27-20-6-4-5-7-21(20)34-3/h4-11,17H,12-16H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyUNZAKSNIPKHPBD-UHFFFAOYSA-N
MW461.57 g/mol
LogP3.29
Rot. Bonds7

About [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 35221728) has the molecular formula C25H31N7O2 and a molecular weight of 461.57 g/mol. Its IUPAC name is [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID35221728
Molecular FormulaC25H31N7O2
Molecular Weight461.57 g/mol
Exact Mass461.25
IUPAC Name[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)n1
InChIInChI=1S/C25H31N7O2/c1-17(2)18-8-10-19(11-9-18)23(33)32-14-12-31(13-15-32)16-22-28-24(26)30-25(29-22)27-20-6-4-5-7-21(20)34-3/h4-11,17H,12-16H2,1-3H3,(H3,26,27,28,29,30)
InChIKeyUNZAKSNIPKHPBD-UHFFFAOYSA-N
XLogP3.29
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.57
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]phenol
CID 46630872
[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 110398981
6-[(4-benzylpiperidin-1-yl)methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 1382129
6-[[(1S)-2,2-dimethyl-1-oxo-1,4-thiazinan-4-yl]methyl]-2-N-(2-methoxyphenyl)-1,3,5-triazine-2,4-diamine
CID 96538160
1-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 56525149
2-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methylsulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 40939941
(5R)-5-[1-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperidin-4-yl]-5-methylimidazolidine-2,4-dione
CID 95786035
6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-2-N-(4-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 665945
[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46509712
2-N-(5-chloro-2-methoxyphenyl)-6-[(4-pyridin-2-ylpiperazin-1-yl)methyl]-1,3,5-triazine-2,4-diamine
CID 1494734
[4-[5-amino-3-(2-methoxyanilino)-1,2,4-triazol-1-yl]phenyl]-piperidin-1-ylmethanone
CID 58976439
(3,4-dimethoxyphenyl)-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 9109670

Frequently Asked Questions

What is the IUPAC name of [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 35221728) is [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is COc1ccccc1Nc1nc(N)nc(CN2CCN(C(=O)c3ccc(C(C)C)cc3)CC2)n1.
What is the InChIKey of [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is UNZAKSNIPKHPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O2/c1-17(2)18-8-10-19(11-9-18)23(33)32-14-12-31(13-15-32)16-22-28-24(26)30-25(29-22)27-20-6-4-5-7-21(20)34-3/h4-11,17H,12-16H2,1-3H3,(H3,26,27,28,29,30).
What are the key properties of [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 461.57 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-amino-6-(2-methoxyanilino)-1,3,5-triazin-2-yl]methyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 35221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).