[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid

C30H34N6O8S2 — CID 135356732

IUPAC[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
SMILESCOc1ccc(-c2c(C)nn3c(N(Cc4cccc(S(C)(=O)=O)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)cc1S(C)(=O)=O
InChIInChI=1S/C30H34N6O8S2/c1-19-28(22-9-10-24(44-3)25(16-22)46(5,42)43)29-31-26(34-13-11-33(12-14-34)20(2)37)17-27(36(29)32-19)35(30(38)39)18-21-7-6-8-23(15-21)45(4,40)41/h6-10,15-17H,11-14,18H2,1-5H3,(H,38,39)
InChIKeyQAVSZRVZZJZHEU-UHFFFAOYSA-N
MW670.77 g/mol
LogP2.87
Rot. Bonds8

About [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid

[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid (PubChem CID 135356732) has the molecular formula C30H34N6O8S2 and a molecular weight of 670.77 g/mol. Its IUPAC name is [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid.

Molecular Properties

Compound Name[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
PubChem CID135356732
Molecular FormulaC30H34N6O8S2
Molecular Weight670.77 g/mol
Exact Mass670.19
IUPAC Name[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid
SMILESCOc1ccc(-c2c(C)nn3c(N(Cc4cccc(S(C)(=O)=O)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)cc1S(C)(=O)=O
InChIInChI=1S/C30H34N6O8S2/c1-19-28(22-9-10-24(44-3)25(16-22)46(5,42)43)29-31-26(34-13-11-33(12-14-34)20(2)37)17-27(36(29)32-19)35(30(38)39)18-21-7-6-8-23(15-21)45(4,40)41/h6-10,15-17H,11-14,18H2,1-5H3,(H,38,39)
InChIKeyQAVSZRVZZJZHEU-UHFFFAOYSA-N
XLogP2.87
TPSA171.79 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.77
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

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
[5-(4-acetylpiperazin-1-yl)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]carbamic acid
CID 135356555
[5-(4-acetylpiperazin-1-yl)-3-[4-chloro-3-(methylcarbamoyl)phenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(2-methyl-4-pyridinyl)methyl]carbamic acid
CID 135356534
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
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-(1,3-dimethylindazol-5-yl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927969
[5-formyl-3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[[3-(1-methylimidazol-2-yl)phenyl]methyl]carbamic acid
CID 139331716
[5-chloro-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(4-methoxyphenyl)methyl]carbamic acid
CID 135356461
3-(3,4-dimethoxyphenyl)-2,5-dimethyl-N-[(3-methylsulfonylphenyl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 118255736
tert-butyl N-[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-N-[(2-methyl-4-pyridinyl)methyl]carbamate
CID 140927968
[5-(4-acetylpiperazin-1-yl)-3-bromo-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]carbamic acid
CID 135356470
3-(3-fluoro-4-methoxyphenyl)-2-methyl-N-[2-(3-methylsulfonylphenyl)ethyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 177379803
1-[4-[3-(4-methoxyphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-yl]ethanone
CID 16674762

Frequently Asked Questions

What is the IUPAC name of [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid?
The IUPAC name of [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) is [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid.
What is the SMILES notation for [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid?
The canonical SMILES for [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid is COc1ccc(-c2c(C)nn3c(N(Cc4cccc(S(C)(=O)=O)c4)C(=O)O)cc(N4CCN(C(C)=O)CC4)nc23)cc1S(C)(=O)=O.
What is the InChIKey of [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid?
The InChIKey is QAVSZRVZZJZHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O8S2/c1-19-28(22-9-10-24(44-3)25(16-22)46(5,42)43)29-31-26(34-13-11-33(12-14-34)20(2)37)17-27(36(29)32-19)35(30(38)39)18-21-7-6-8-23(15-21)45(4,40)41/h6-10,15-17H,11-14,18H2,1-5H3,(H,38,39).
What are the key properties of [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid?
[5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid has a molecular weight of 670.77 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-acetylpiperazin-1-yl)-3-(4-methoxy-3-methylsulfonylphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-yl]-[(3-methylsulfonylphenyl)methyl]carbamic acid is sourced from PubChem (CID 135356732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).