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

C30H36N6O6S — CID 135356742

IUPACethyl 4-[3-(3,4-dimethoxyphenyl)-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(OC)c4)c3n2)CC1
InChIInChI=1S/C30H36N6O6S/c1-6-42-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)43(5,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(40-3)25(17-22)41-4/h7-11,16-18,31H,6,12-15,19H2,1-5H3
InChIKeyUGGOJLARQQZSOD-UHFFFAOYSA-N
MW608.72 g/mol
LogP4.02
Rot. Bonds9

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

ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 135356742) has the molecular formula C30H36N6O6S and a molecular weight of 608.72 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate
PubChem CID135356742
Molecular FormulaC30H36N6O6S
Molecular Weight608.72 g/mol
Exact Mass608.24
IUPAC Nameethyl 4-[3-(3,4-dimethoxyphenyl)-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(OC)c4)c3n2)CC1
InChIInChI=1S/C30H36N6O6S/c1-6-42-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)43(5,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(40-3)25(17-22)41-4/h7-11,16-18,31H,6,12-15,19H2,1-5H3
InChIKeyUGGOJLARQQZSOD-UHFFFAOYSA-N
XLogP4.02
TPSA127.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate (CID 135356742) is ethyl 4-[3-(3,4-dimethoxyphenyl)-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-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-dimethoxyphenyl)-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(OC)c4)c3n2)CC1.
What is the InChIKey of ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
The InChIKey is UGGOJLARQQZSOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O6S/c1-6-42-30(37)35-14-12-34(13-15-35)27-18-26(31-19-21-8-7-9-23(16-21)43(5,38)39)36-29(32-27)28(20(2)33-36)22-10-11-24(40-3)25(17-22)41-4/h7-11,16-18,31H,6,12-15,19H2,1-5H3.
What are the key properties of ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate?
ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 608.72 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dimethoxyphenyl)-2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 135356742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).