ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

C30H36N6O7S2 — CID 135356747

IUPACethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc(OC)c(S(C)(=O)=O)c4)c3n2)CC1
InChIInChI=1S/C30H36N6O7S2/c1-6-43-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)44(4,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(42-3)25(17-22)45(5,40)41/h7-11,16-18,31H,6,12-15,19H2,1-5H3
InChIKeyOSLFUOSDUWCGIF-UHFFFAOYSA-N
MW656.79 g/mol
LogP3.41
Rot. Bonds9

About ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate

ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 135356747) has the molecular formula C30H36N6O7S2 and a molecular weight of 656.79 g/mol. Its IUPAC name is ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID135356747
Molecular FormulaC30H36N6O7S2
Molecular Weight656.79 g/mol
Exact Mass656.21
IUPAC Nameethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc(OC)c(S(C)(=O)=O)c4)c3n2)CC1
InChIInChI=1S/C30H36N6O7S2/c1-6-43-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)44(4,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(42-3)25(17-22)45(5,40)41/h7-11,16-18,31H,6,12-15,19H2,1-5H3
InChIKeyOSLFUOSDUWCGIF-UHFFFAOYSA-N
XLogP3.41
TPSA152.51 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Related Compounds

[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
CID 135356732
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255736
1-[4-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]-3-(3-methyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)pyrazolo[1,5-a]pyrimidin-5-yl]piperazin-1-yl]ethanone
CID 135356612
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255731
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[2-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379803
2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol
CID 139330188
2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol
CID 139340708
ethyl 4-[3-(2-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-carboxylate
CID 4179581
ethyl 4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112921204
ethyl 4-[2-(3-methoxy-2-methylsulfonylanilino)acetyl]piperazine-1-carboxylate
CID 22307359
ethyl 4-[6-methyl-2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112919896
3-(1,3-dimethylindazol-5-yl)-2,5-dimethyl-N-[(4-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 135352500

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 135356747) is ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(NCc3cccc(S(C)(=O)=O)c3)n3nc(C)c(-c4ccc(OC)c(S(C)(=O)=O)c4)c3n2)CC1.
What is the InChIKey of ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is OSLFUOSDUWCGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O7S2/c1-6-43-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)44(4,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(42-3)25(17-22)45(5,40)41/h7-11,16-18,31H,6,12-15,19H2,1-5H3.
What are the key properties of ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 656.79 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(4-methoxy-3-methylsulfonylphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135356747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).