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

C22H32N6O3S — CID 72725640

IUPAC4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(NC2CCCCC2)n1
InChIInChI=1S/C22H32N6O3S/c1-31-20-16-18(27-12-14-28(15-13-27)32(2,29)30)8-9-19(20)25-22-23-11-10-21(26-22)24-17-6-4-3-5-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyYUMNAPKUBQCSKT-UHFFFAOYSA-N
MW460.60 g/mol
LogP3.06
Rot. Bonds7

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

4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (PubChem CID 72725640) has the molecular formula C22H32N6O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
PubChem CID72725640
Molecular FormulaC22H32N6O3S
Molecular Weight460.60 g/mol
Exact Mass460.23
IUPAC Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(NC2CCCCC2)n1
InChIInChI=1S/C22H32N6O3S/c1-31-20-16-18(27-12-14-28(15-13-27)32(2,29)30)8-9-19(20)25-22-23-11-10-21(26-22)24-17-6-4-3-5-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,23,24,25,26)
InChIKeyYUMNAPKUBQCSKT-UHFFFAOYSA-N
XLogP3.06
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine (CID 72725640) is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(NC2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
The InChIKey is YUMNAPKUBQCSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3S/c1-31-20-16-18(27-12-14-28(15-13-27)32(2,29)30)8-9-19(20)25-22-23-11-10-21(26-22)24-17-6-4-3-5-7-17/h8-11,16-17H,3-7,12-15H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine has a molecular weight of 460.60 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 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]pyrimidine-2,4-diamine is sourced from PubChem (CID 72725640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).