4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

C28H38ClN7O3S — CID 11124781

IUPAC4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCC(C)S(=O)(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H38ClN7O3S/c1-21(2)40(38,39)36-19-17-35(18-20-36)28-32-26(30-15-14-23-8-12-25(37)13-9-23)31-27(33-28)34(3)16-4-5-22-6-10-24(29)11-7-22/h6-13,21,37H,4-5,14-20H2,1-3H3,(H,30,31,32,33)
InChIKeyCFVFVUZJSMVOEC-UHFFFAOYSA-N
MW588.18 g/mol
LogP3.81
Rot. Bonds12

About 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol

4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (PubChem CID 11124781) has the molecular formula C28H38ClN7O3S and a molecular weight of 588.18 g/mol. Its IUPAC name is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
PubChem CID11124781
Molecular FormulaC28H38ClN7O3S
Molecular Weight588.18 g/mol
Exact Mass587.24
IUPAC Name4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol
SMILESCC(C)S(=O)(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1
InChIInChI=1S/C28H38ClN7O3S/c1-21(2)40(38,39)36-19-17-35(18-20-36)28-32-26(30-15-14-23-8-12-25(37)13-9-23)31-27(33-28)34(3)16-4-5-22-6-10-24(29)11-7-22/h6-13,21,37H,4-5,14-20H2,1-3H3,(H,30,31,32,33)
InChIKeyCFVFVUZJSMVOEC-UHFFFAOYSA-N
XLogP3.81
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.18
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[2-[[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80797100
4-[2-[[4-[3-(3,4-difluorophenyl)propyl-methylamino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]methylamino]ethyl]phenol
CID 22324145
4-[2-[methyl-[4-[methyl-[3-[4-(trifluoromethyl)phenyl]propyl]amino]-6-piperazin-1-yl-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 10301983
4-[2-[[4-(dimethylamino)-6-hydrazinyl-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 80898444
4-[2-[[4-[(4-chlorophenyl)methylamino]-6-(methoxyamino)-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 134088652
4-[3-[1,1-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenol
CID 22345532
3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid
CID 129253565
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848
1-[[4-(ethylamino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]propan-2-ol
CID 80800829
4-N-methyl-6-morpholin-4-yl-2-N,4-N-dipropyl-1,3,5-triazine-2,4-diamine
CID 80772544
1-[4-[4-[2-(4-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112889003
2-[2-(4-hydroxyphenyl)ethylamino]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 70896122

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol (CID 11124781) is 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is CC(C)S(=O)(=O)N1CCN(c2nc(NCCc3ccc(O)cc3)nc(N(C)CCCc3ccc(Cl)cc3)n2)CC1.
What is the InChIKey of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
The InChIKey is CFVFVUZJSMVOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38ClN7O3S/c1-21(2)40(38,39)36-19-17-35(18-20-36)28-32-26(30-15-14-23-8-12-25(37)13-9-23)31-27(33-28)34(3)16-4-5-22-6-10-24(29)11-7-22/h6-13,21,37H,4-5,14-20H2,1-3H3,(H,30,31,32,33).
What are the key properties of 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol?
4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol has a molecular weight of 588.18 g/mol, XLogP of 3.81, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[3-(4-chlorophenyl)propyl-methylamino]-6-(4-propan-2-ylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 11124781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).