3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol

C24H30N6O4S2 — CID 172798694

IUPAC3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
SMILESCc1cc(-c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)sc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N6O4S2/c1-17-14-20(35-21(17)16-28-6-8-30(9-7-28)36(2,32)33)23-25-22(18-4-3-5-19(31)15-18)26-24(27-23)29-10-12-34-13-11-29/h3-5,14-15,31H,6-13,16H2,1-2H3
InChIKeyQOATXMMRVXCNPB-UHFFFAOYSA-N
MW530.68 g/mol
LogP2.19
Rot. Bonds6

About 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol

3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol (PubChem CID 172798694) has the molecular formula C24H30N6O4S2 and a molecular weight of 530.68 g/mol. Its IUPAC name is 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
PubChem CID172798694
Molecular FormulaC24H30N6O4S2
Molecular Weight530.68 g/mol
Exact Mass530.18
IUPAC Name3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
SMILESCc1cc(-c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)sc1CN1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C24H30N6O4S2/c1-17-14-20(35-21(17)16-28-6-8-30(9-7-28)36(2,32)33)23-25-22(18-4-3-5-19(31)15-18)26-24(27-23)29-10-12-34-13-11-29/h3-5,14-15,31H,6-13,16H2,1-2H3
InChIKeyQOATXMMRVXCNPB-UHFFFAOYSA-N
XLogP2.19
TPSA111.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.68
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[4-(1H-indazol-4-yl)-6-[4-methyl-5-(morpholin-4-ylmethyl)thiophen-2-yl]-1,3,5-triazin-2-yl]morpholine
CID 172750261
3-[4-[5-(diethylaminomethyl)thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 172805929
3-[9-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]-2-morpholin-4-ylpurin-6-yl]phenol
CID 25255155
3-[4-(4-methylpiperazin-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol
CID 123635804
[3-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[2,3-d]pyrimidin-2-yl]phenyl]methanol
CID 59688537
1-[(2-methylpyrazol-3-yl)methyl]-3-[4-[4-[5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenyl]urea
CID 165390399
4-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]aniline
CID 46180663
1-[4-[4-(3-hydroxyphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]but-2-en-1-one
CID 66988400
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
4-[2-(2-methylpyrimidin-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[2,3-d]pyrimidin-4-yl]morpholine
CID 24948735
4-[3-methyl-5-[3-(3-methylphenyl)pyrazol-1-yl]-2-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-b]pyridin-7-yl]morpholine
CID 169032774
4-[2-(2-methyl-3H-benzimidazol-5-yl)-6-[(4-methylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
CID 24995106

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The IUPAC name of 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol (CID 172798694) is 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol.
What is the SMILES notation for 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The canonical SMILES for 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol is Cc1cc(-c2nc(-c3cccc(O)c3)nc(N3CCOCC3)n2)sc1CN1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
The InChIKey is QOATXMMRVXCNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S2/c1-17-14-20(35-21(17)16-28-6-8-30(9-7-28)36(2,32)33)23-25-22(18-4-3-5-19(31)15-18)26-24(27-23)29-10-12-34-13-11-29/h3-5,14-15,31H,6-13,16H2,1-2H3.
What are the key properties of 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol?
3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol has a molecular weight of 530.68 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-methyl-5-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]phenol is sourced from PubChem (CID 172798694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).