4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine

C24H36N6O3S — CID 72724725

IUPAC4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(N(C)C2CCCCC2)n1
InChIInChI=1S/C24H36N6O3S/c1-18-17-25-24(27-23(18)28(2)19-8-6-5-7-9-19)26-21-11-10-20(16-22(21)33-3)29-12-14-30(15-13-29)34(4,31)32/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H,25,26,27)
InChIKeyWIENDTUBQXNUQF-UHFFFAOYSA-N
MW488.66 g/mol
LogP3.39
Rot. Bonds7

About 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine

4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine (PubChem CID 72724725) has the molecular formula C24H36N6O3S and a molecular weight of 488.66 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
PubChem CID72724725
Molecular FormulaC24H36N6O3S
Molecular Weight488.66 g/mol
Exact Mass488.26
IUPAC Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(N(C)C2CCCCC2)n1
InChIInChI=1S/C24H36N6O3S/c1-18-17-25-24(27-23(18)28(2)19-8-6-5-7-9-19)26-21-11-10-20(16-22(21)33-3)29-12-14-30(15-13-29)34(4,31)32/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H,25,26,27)
InChIKeyWIENDTUBQXNUQF-UHFFFAOYSA-N
XLogP3.39
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.66
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine (CID 72724725) is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1ncc(C)c(N(C)C2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
The InChIKey is WIENDTUBQXNUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O3S/c1-18-17-25-24(27-23(18)28(2)19-8-6-5-7-9-19)26-21-11-10-20(16-22(21)33-3)29-12-14-30(15-13-29)34(4,31)32/h10-11,16-17,19H,5-9,12-15H2,1-4H3,(H,25,26,27).
What are the key properties of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine has a molecular weight of 488.66 g/mol, XLogP of 3.39, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N,5-dimethylpyrimidine-2,4-diamine is sourced from PubChem (CID 72724725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).