2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine

C28H42N6O4S — CID 46207218

IUPAC2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COc2nccc(N3CCN(C4CCN(C)CC4)CC3)n2)c(C)c1
InChIInChI=1S/C28H42N6O4S/c1-21-18-25(37-4)19-22(2)27(21)39(35,36)34-11-5-6-24(34)20-38-28-29-10-7-26(30-28)33-16-14-32(15-17-33)23-8-12-31(3)13-9-23/h7,10,18-19,23-24H,5-6,8-9,11-17,20H2,1-4H3/t24-/m0/s1
InChIKeyVMCDPEAPLSVENS-DEOSSOPVSA-N
MW558.75 g/mol
LogP2.55
Rot. Bonds8

About 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine

2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine (PubChem CID 46207218) has the molecular formula C28H42N6O4S and a molecular weight of 558.75 g/mol. Its IUPAC name is 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
PubChem CID46207218
Molecular FormulaC28H42N6O4S
Molecular Weight558.75 g/mol
Exact Mass558.30
IUPAC Name2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine
SMILESCOc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COc2nccc(N3CCN(C4CCN(C)CC4)CC3)n2)c(C)c1
InChIInChI=1S/C28H42N6O4S/c1-21-18-25(37-4)19-22(2)27(21)39(35,36)34-11-5-6-24(34)20-38-28-29-10-7-26(30-28)33-16-14-32(15-17-33)23-8-12-31(3)13-9-23/h7,10,18-19,23-24H,5-6,8-9,11-17,20H2,1-4H3/t24-/m0/s1
InChIKeyVMCDPEAPLSVENS-DEOSSOPVSA-N
XLogP2.55
TPSA91.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.75
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine (CID 46207218) is 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine is COc1cc(C)c(S(=O)(=O)N2CCC[C@H]2COc2nccc(N3CCN(C4CCN(C)CC4)CC3)n2)c(C)c1.
What is the InChIKey of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine?
The InChIKey is VMCDPEAPLSVENS-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H42N6O4S/c1-21-18-25(37-4)19-22(2)27(21)39(35,36)34-11-5-6-24(34)20-38-28-29-10-7-26(30-28)33-16-14-32(15-17-33)23-8-12-31(3)13-9-23/h7,10,18-19,23-24H,5-6,8-9,11-17,20H2,1-4H3/t24-/m0/s1.
What are the key properties of 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine?
2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine has a molecular weight of 558.75 g/mol, XLogP of 2.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methoxy]-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 46207218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).