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

C23H34N6O3S — CID 72725641

IUPAC4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(N(C)C2CCCCC2)n1
InChIInChI=1S/C23H34N6O3S/c1-27(18-7-5-4-6-8-18)22-11-12-24-23(26-22)25-20-10-9-19(17-21(20)32-2)28-13-15-29(16-14-28)33(3,30)31/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,24,25,26)
InChIKeyHSHVUDNHQNVYBX-UHFFFAOYSA-N
MW474.63 g/mol
LogP3.08
Rot. Bonds7

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

4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 72725641) has the molecular formula C23H34N6O3S and a molecular weight of 474.63 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID72725641
Molecular FormulaC23H34N6O3S
Molecular Weight474.63 g/mol
Exact Mass474.24
IUPAC Name4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCOc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(N(C)C2CCCCC2)n1
InChIInChI=1S/C23H34N6O3S/c1-27(18-7-5-4-6-8-18)22-11-12-24-23(26-22)25-20-10-9-19(17-21(20)32-2)28-13-15-29(16-14-28)33(3,30)31/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,24,25,26)
InChIKeyHSHVUDNHQNVYBX-UHFFFAOYSA-N
XLogP3.08
TPSA90.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 53.08
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-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine (CID 72725641) is 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine is COc1cc(N2CCN(S(C)(=O)=O)CC2)ccc1Nc1nccc(N(C)C2CCCCC2)n1.
What is the InChIKey of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HSHVUDNHQNVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3S/c1-27(18-7-5-4-6-8-18)22-11-12-24-23(26-22)25-20-10-9-19(17-21(20)32-2)28-13-15-29(16-14-28)33(3,30)31/h9-12,17-18H,4-8,13-16H2,1-3H3,(H,24,25,26).
What are the key properties of 4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine?
4-N-cyclohexyl-2-N-[2-methoxy-4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 474.63 g/mol, XLogP of 3.08, 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-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 72725641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).